2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one;N-[C-butyl-N-(1,3-dimethylpyrazol-4-yl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]formamide;ethane

C65H84N12O6S2 — CID 170592316

IUPAC2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one;N-[C-butyl-N-(1,3-dimethylpyrazol-4-yl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]formamide;ethane
SMILESCC.CCCC/C(=N\c1cn(C)nc1C)N(C=O)Cc1ccc(-c2ccccc2SNc2noc(C)c2C)c(COCC)c1.[H]/N=C/c1c(NC)nc(CCCC)n(Cc2ccc(-c3ccccc3SNc3noc(C)c3C)c(COCC)c2)c1=O
InChIInChI=1S/C32H40N6O3S.C31H38N6O3S.C2H6/c1-7-9-14-31(33-29-19-37(6)34-23(29)4)38(21-39)18-25-15-16-27(26(17-25)20-40-8-2)28-12-10-11-13-30(28)42-36-32-22(3)24(5)41-35-32;1-6-8-13-28-34-30(33-5)26(17-32)31(38)37(28)18-22-14-15-24(23(16-22)19-39-7-2)25-11-9-10-12-27(25)41-36-29-20(3)21(4)40-35-29;1-2/h10-13,15-17,19,21H,7-9,14,18,20H2,1-6H3,(H,35,36);9-12,14-17,32-33H,6-8,13,18-19H2,1-5H3,(H,35,36);1-2H3/b33-31+;32-17+;
InChIKeyBMAZBKMJYBBEPS-MOMICIBSSA-N
MW1193.60 g/mol
LogP15.16
Rot. Bonds28

About 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one;N-[C-butyl-N-(1,3-dimethylpyrazol-4-yl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]formamide;ethane

2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one;N-[C-butyl-N-(1,3-dimethylpyrazol-4-yl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]formamide;ethane (PubChem CID 170592316) has the molecular formula C65H84N12O6S2 and a molecular weight of 1193.60 g/mol. Its IUPAC name is 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one;N-[C-butyl-N-(1,3-dimethylpyrazol-4-yl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]formamide;ethane.

Molecular Properties

Compound Name2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one;N-[C-butyl-N-(1,3-dimethylpyrazol-4-yl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]formamide;ethane
PubChem CID170592316
Molecular FormulaC65H84N12O6S2
Molecular Weight1193.60 g/mol
Exact Mass1192.61
IUPAC Name2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one;N-[C-butyl-N-(1,3-dimethylpyrazol-4-yl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]formamide;ethane
SMILESCC.CCCC/C(=N\c1cn(C)nc1C)N(C=O)Cc1ccc(-c2ccccc2SNc2noc(C)c2C)c(COCC)c1.[H]/N=C/c1c(NC)nc(CCCC)n(Cc2ccc(-c3ccccc3SNc3noc(C)c3C)c(COCC)c2)c1=O
InChIInChI=1S/C32H40N6O3S.C31H38N6O3S.C2H6/c1-7-9-14-31(33-29-19-37(6)34-23(29)4)38(21-39)18-25-15-16-27(26(17-25)20-40-8-2)28-12-10-11-13-30(28)42-36-32-22(3)24(5)41-35-32;1-6-8-13-28-34-30(33-5)26(17-32)31(38)37(28)18-22-14-15-24(23(16-22)19-39-7-2)25-11-9-10-12-27(25)41-36-29-20(3)21(4)40-35-29;1-2/h10-13,15-17,19,21H,7-9,14,18,20H2,1-6H3,(H,35,36);9-12,14-17,32-33H,6-8,13,18-19H2,1-5H3,(H,35,36);1-2H3/b33-31+;32-17+;
InChIKeyBMAZBKMJYBBEPS-MOMICIBSSA-N
XLogP15.16
TPSA215.84 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.60
LogP ≤ 515.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one;N-[C-butyl-N-(1,3-dimethylpyrazol-4-yl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]formamide;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one;N-[C-butyl-N-(1,3-dimethylpyrazol-4-yl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]formamide;ethane?
The IUPAC name of 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one;N-[C-butyl-N-(1,3-dimethylpyrazol-4-yl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]formamide;ethane (CID 170592316) is 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one;N-[C-butyl-N-(1,3-dimethylpyrazol-4-yl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]formamide;ethane.
What is the SMILES notation for 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one;N-[C-butyl-N-(1,3-dimethylpyrazol-4-yl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]formamide;ethane?
The canonical SMILES for 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one;N-[C-butyl-N-(1,3-dimethylpyrazol-4-yl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]formamide;ethane is CC.CCCC/C(=N\c1cn(C)nc1C)N(C=O)Cc1ccc(-c2ccccc2SNc2noc(C)c2C)c(COCC)c1.[H]/N=C/c1c(NC)nc(CCCC)n(Cc2ccc(-c3ccccc3SNc3noc(C)c3C)c(COCC)c2)c1=O.
What is the InChIKey of 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one;N-[C-butyl-N-(1,3-dimethylpyrazol-4-yl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]formamide;ethane?
The InChIKey is BMAZBKMJYBBEPS-MOMICIBSSA-N. The full InChI is InChI=1S/C32H40N6O3S.C31H38N6O3S.C2H6/c1-7-9-14-31(33-29-19-37(6)34-23(29)4)38(21-39)18-25-15-16-27(26(17-25)20-40-8-2)28-12-10-11-13-30(28)42-36-32-22(3)24(5)41-35-32;1-6-8-13-28-34-30(33-5)26(17-32)31(38)37(28)18-22-14-15-24(23(16-22)19-39-7-2)25-11-9-10-12-27(25)41-36-29-20(3)21(4)40-35-29;1-2/h10-13,15-17,19,21H,7-9,14,18,20H2,1-6H3,(H,35,36);9-12,14-17,32-33H,6-8,13,18-19H2,1-5H3,(H,35,36);1-2H3/b33-31+;32-17+;.
What are the key properties of 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one;N-[C-butyl-N-(1,3-dimethylpyrazol-4-yl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]formamide;ethane?
2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one;N-[C-butyl-N-(1,3-dimethylpyrazol-4-yl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]formamide;ethane has a molecular weight of 1193.60 g/mol, XLogP of 15.16, 28 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one;N-[C-butyl-N-(1,3-dimethylpyrazol-4-yl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]formamide;ethane is sourced from PubChem (CID 170592316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).