4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclohexyl(methyl)amino]methyl-[(4-fluorophenyl)methyl]amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide

C27H39FN8O — CID 144677954

IUPAC4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclohexyl(methyl)amino]methyl-[(4-fluorophenyl)methyl]amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide
SMILESC=Nc1nc(/C(N)=N/O)nc(N[C@H](C)C2CCC2)c1N(Cc1ccc(F)cc1)CN(C)C1CCCCC1
InChIInChI=1S/C27H39FN8O/c1-18(20-8-7-9-20)31-26-23(25(30-2)32-27(33-26)24(29)34-37)36(16-19-12-14-21(28)15-13-19)17-35(3)22-10-5-4-6-11-22/h12-15,18,20,22,37H,2,4-11,16-17H2,1,3H3,(H2,29,34)(H,31,32,33)/t18-/m1/s1
InChIKeyUUAMNAOQFBILGI-GOSISDBHSA-N
MW510.66 g/mol
LogP4.87
Rot. Bonds11

About 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclohexyl(methyl)amino]methyl-[(4-fluorophenyl)methyl]amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide

4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclohexyl(methyl)amino]methyl-[(4-fluorophenyl)methyl]amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide (PubChem CID 144677954) has the molecular formula C27H39FN8O and a molecular weight of 510.66 g/mol. Its IUPAC name is 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclohexyl(methyl)amino]methyl-[(4-fluorophenyl)methyl]amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide.

Molecular Properties

Compound Name4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclohexyl(methyl)amino]methyl-[(4-fluorophenyl)methyl]amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide
PubChem CID144677954
Molecular FormulaC27H39FN8O
Molecular Weight510.66 g/mol
Exact Mass510.32
IUPAC Name4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclohexyl(methyl)amino]methyl-[(4-fluorophenyl)methyl]amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide
SMILESC=Nc1nc(/C(N)=N/O)nc(N[C@H](C)C2CCC2)c1N(Cc1ccc(F)cc1)CN(C)C1CCCCC1
InChIInChI=1S/C27H39FN8O/c1-18(20-8-7-9-20)31-26-23(25(30-2)32-27(33-26)24(29)34-37)36(16-19-12-14-21(28)15-13-19)17-35(3)22-10-5-4-6-11-22/h12-15,18,20,22,37H,2,4-11,16-17H2,1,3H3,(H2,29,34)(H,31,32,33)/t18-/m1/s1
InChIKeyUUAMNAOQFBILGI-GOSISDBHSA-N
XLogP4.87
TPSA115.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclohexyl(methyl)amino]methyl-[(4-fluorophenyl)methyl]amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide?
The IUPAC name of 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclohexyl(methyl)amino]methyl-[(4-fluorophenyl)methyl]amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide (CID 144677954) is 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclohexyl(methyl)amino]methyl-[(4-fluorophenyl)methyl]amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide.
What is the SMILES notation for 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclohexyl(methyl)amino]methyl-[(4-fluorophenyl)methyl]amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide?
The canonical SMILES for 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclohexyl(methyl)amino]methyl-[(4-fluorophenyl)methyl]amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide is C=Nc1nc(/C(N)=N/O)nc(N[C@H](C)C2CCC2)c1N(Cc1ccc(F)cc1)CN(C)C1CCCCC1.
What is the InChIKey of 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclohexyl(methyl)amino]methyl-[(4-fluorophenyl)methyl]amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide?
The InChIKey is UUAMNAOQFBILGI-GOSISDBHSA-N. The full InChI is InChI=1S/C27H39FN8O/c1-18(20-8-7-9-20)31-26-23(25(30-2)32-27(33-26)24(29)34-37)36(16-19-12-14-21(28)15-13-19)17-35(3)22-10-5-4-6-11-22/h12-15,18,20,22,37H,2,4-11,16-17H2,1,3H3,(H2,29,34)(H,31,32,33)/t18-/m1/s1.
What are the key properties of 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclohexyl(methyl)amino]methyl-[(4-fluorophenyl)methyl]amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide?
4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclohexyl(methyl)amino]methyl-[(4-fluorophenyl)methyl]amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide has a molecular weight of 510.66 g/mol, XLogP of 4.87, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[cyclohexyl(methyl)amino]methyl-[(4-fluorophenyl)methyl]amino]-N'-hydroxy-6-(methylideneamino)pyrimidine-2-carboximidamide is sourced from PubChem (CID 144677954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).