ethane;N-[(Z)-N-methoxy-C-[2-[4-[[2-(methylamino)-1-[2-methylimino-2-(2-methylphenyl)ethyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]carbonimidoyl]formamide

C36H44N6O3 — CID 143677155

IUPACethane;N-[(Z)-N-methoxy-C-[2-[4-[[2-(methylamino)-1-[2-methylimino-2-(2-methylphenyl)ethyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]carbonimidoyl]formamide
SMILESCC.CCCc1nc(NC)n(C/C(=N/C)c2ccccc2C)c(=O)c1Cc1ccc(-c2ccccc2/C(=N/OC)NC=O)cc1
InChIInChI=1S/C34H38N6O3.C2H6/c1-6-11-30-29(33(42)40(34(36-4)38-30)21-31(35-3)26-13-8-7-12-23(26)2)20-24-16-18-25(19-17-24)27-14-9-10-15-28(27)32(37-22-41)39-43-5;1-2/h7-10,12-19,22H,6,11,20-21H2,1-5H3,(H,36,38)(H,37,39,41);1-2H3/b35-31-;
InChIKeyIQVYINVQKSYTPF-FNFIKTCXSA-N
MW608.79 g/mol
LogP6.00
Rot. Bonds12

About ethane;N-[(Z)-N-methoxy-C-[2-[4-[[2-(methylamino)-1-[2-methylimino-2-(2-methylphenyl)ethyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]carbonimidoyl]formamide

ethane;N-[(Z)-N-methoxy-C-[2-[4-[[2-(methylamino)-1-[2-methylimino-2-(2-methylphenyl)ethyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]carbonimidoyl]formamide (PubChem CID 143677155) has the molecular formula C36H44N6O3 and a molecular weight of 608.79 g/mol. Its IUPAC name is ethane;N-[(Z)-N-methoxy-C-[2-[4-[[2-(methylamino)-1-[2-methylimino-2-(2-methylphenyl)ethyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]carbonimidoyl]formamide.

Molecular Properties

Compound Nameethane;N-[(Z)-N-methoxy-C-[2-[4-[[2-(methylamino)-1-[2-methylimino-2-(2-methylphenyl)ethyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]carbonimidoyl]formamide
PubChem CID143677155
Molecular FormulaC36H44N6O3
Molecular Weight608.79 g/mol
Exact Mass608.35
IUPAC Nameethane;N-[(Z)-N-methoxy-C-[2-[4-[[2-(methylamino)-1-[2-methylimino-2-(2-methylphenyl)ethyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]carbonimidoyl]formamide
SMILESCC.CCCc1nc(NC)n(C/C(=N/C)c2ccccc2C)c(=O)c1Cc1ccc(-c2ccccc2/C(=N/OC)NC=O)cc1
InChIInChI=1S/C34H38N6O3.C2H6/c1-6-11-30-29(33(42)40(34(36-4)38-30)21-31(35-3)26-13-8-7-12-23(26)2)20-24-16-18-25(19-17-24)27-14-9-10-15-28(27)32(37-22-41)39-43-5;1-2/h7-10,12-19,22H,6,11,20-21H2,1-5H3,(H,36,38)(H,37,39,41);1-2H3/b35-31-;
InChIKeyIQVYINVQKSYTPF-FNFIKTCXSA-N
XLogP6.00
TPSA109.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.79
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-C-[2-[4-[[4-butyl-1-[(4-hydroxyphenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide
CID 143886698
N-[(Z)-N-methoxy-C-[2-[4-[[1-[4-(1-methoxypropan-2-yloxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]carbonimidoyl]formamide
CID 143886443
N-[(Z)-N-hydroxy-C-[2-[4-[(2-methyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]phenyl]carbonimidoyl]formamide
CID 143886424
N-[(Z)-C-[2-[4-[[1-(3-fluoro-4-methoxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-N-hydroxycarbonimidoyl]formamide
CID 143886724
N-[(Z)-C-[6-[4-[[1-[3-(1-amino-1-hydroxyethyl)phenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]cyclohexa-1,5-dien-1-yl]-N-methoxycarbonimidoyl]formamide
CID 143677528
3-[2-[4-[[2-(methylamino)-6-oxo-4-propyl-1-(pyridin-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 143677192
2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 10815565
2-[4-[[4-butyl-2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)-6-oxopyrimidin-5-yl]methyl]phenyl]-N-hydroxy-N'-methylbenzenecarboximidamide;formaldehyde
CID 143886473
N-[(Z)-C-[2-[4-[(4-butyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]-3,5-difluorophenyl]phenyl]-N-hydroxycarbonimidoyl]formamide
CID 143886716
N-[(Z)-C-[2-[4-[[2-ethyl-3-[5-[(4-hydroxy-4-methylcyclohexyl)oxymethyl]cyclohepta-1,4,6-trien-1-yl]-4-oxo-7-propyl-5H-1,3-diazepin-6-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide
CID 143886568
2-[4-[[1-(2-hydroxyethyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 10385549
methyl 2-[4-[(7-butyl-3-methyl-2,5-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate
CID 136595347

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(Z)-N-methoxy-C-[2-[4-[[2-(methylamino)-1-[2-methylimino-2-(2-methylphenyl)ethyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]carbonimidoyl]formamide?
The IUPAC name of ethane;N-[(Z)-N-methoxy-C-[2-[4-[[2-(methylamino)-1-[2-methylimino-2-(2-methylphenyl)ethyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]carbonimidoyl]formamide (CID 143677155) is ethane;N-[(Z)-N-methoxy-C-[2-[4-[[2-(methylamino)-1-[2-methylimino-2-(2-methylphenyl)ethyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]carbonimidoyl]formamide.
What is the SMILES notation for ethane;N-[(Z)-N-methoxy-C-[2-[4-[[2-(methylamino)-1-[2-methylimino-2-(2-methylphenyl)ethyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]carbonimidoyl]formamide?
The canonical SMILES for ethane;N-[(Z)-N-methoxy-C-[2-[4-[[2-(methylamino)-1-[2-methylimino-2-(2-methylphenyl)ethyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]carbonimidoyl]formamide is CC.CCCc1nc(NC)n(C/C(=N/C)c2ccccc2C)c(=O)c1Cc1ccc(-c2ccccc2/C(=N/OC)NC=O)cc1.
What is the InChIKey of ethane;N-[(Z)-N-methoxy-C-[2-[4-[[2-(methylamino)-1-[2-methylimino-2-(2-methylphenyl)ethyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]carbonimidoyl]formamide?
The InChIKey is IQVYINVQKSYTPF-FNFIKTCXSA-N. The full InChI is InChI=1S/C34H38N6O3.C2H6/c1-6-11-30-29(33(42)40(34(36-4)38-30)21-31(35-3)26-13-8-7-12-23(26)2)20-24-16-18-25(19-17-24)27-14-9-10-15-28(27)32(37-22-41)39-43-5;1-2/h7-10,12-19,22H,6,11,20-21H2,1-5H3,(H,36,38)(H,37,39,41);1-2H3/b35-31-;.
What are the key properties of ethane;N-[(Z)-N-methoxy-C-[2-[4-[[2-(methylamino)-1-[2-methylimino-2-(2-methylphenyl)ethyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]carbonimidoyl]formamide?
ethane;N-[(Z)-N-methoxy-C-[2-[4-[[2-(methylamino)-1-[2-methylimino-2-(2-methylphenyl)ethyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]carbonimidoyl]formamide has a molecular weight of 608.79 g/mol, XLogP of 6.00, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(Z)-N-methoxy-C-[2-[4-[[2-(methylamino)-1-[2-methylimino-2-(2-methylphenyl)ethyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]carbonimidoyl]formamide is sourced from PubChem (CID 143677155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).