(5R)-2-amino-5-[[(1S,3R)-3-(cyclohexylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one

C42H62N8O2 — CID 158816037

IUPAC(5R)-2-amino-5-[[(1S,3R)-3-(cyclohexylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cccc(-c3cccnc3)c2)N=C1N.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC3CCCCC3)C2)N=C1N
InChIInChI=1S/C25H44N4O.C17H18N4O/c1-29-23(30)25(28-24(29)26,16-15-19-9-4-2-5-10-19)18-20-11-8-14-22(17-20)27-21-12-6-3-7-13-21;1-17(10-15(22)21(2)16(18)20-17)14-7-3-5-12(9-14)13-6-4-8-19-11-13/h19-22,27H,2-18H2,1H3,(H2,26,28);3-9,11H,10H2,1-2H3,(H2,18,20)/t20-,22+,25+;17-/m00/s1
InChIKeyIVGVYGFAYRWMFO-NGNRJWFQSA-N
MW711.01 g/mol
LogP6.88
Rot. Bonds9

About (5R)-2-amino-5-[[(1S,3R)-3-(cyclohexylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one

(5R)-2-amino-5-[[(1S,3R)-3-(cyclohexylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one (PubChem CID 158816037) has the molecular formula C42H62N8O2 and a molecular weight of 711.01 g/mol. Its IUPAC name is (5R)-2-amino-5-[[(1S,3R)-3-(cyclohexylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[[(1S,3R)-3-(cyclohexylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one
PubChem CID158816037
Molecular FormulaC42H62N8O2
Molecular Weight711.01 g/mol
Exact Mass710.50
IUPAC Name(5R)-2-amino-5-[[(1S,3R)-3-(cyclohexylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cccc(-c3cccnc3)c2)N=C1N.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC3CCCCC3)C2)N=C1N
InChIInChI=1S/C25H44N4O.C17H18N4O/c1-29-23(30)25(28-24(29)26,16-15-19-9-4-2-5-10-19)18-20-11-8-14-22(17-20)27-21-12-6-3-7-13-21;1-17(10-15(22)21(2)16(18)20-17)14-7-3-5-12(9-14)13-6-4-8-19-11-13/h19-22,27H,2-18H2,1H3,(H2,26,28);3-9,11H,10H2,1-2H3,(H2,18,20)/t20-,22+,25+;17-/m00/s1
InChIKeyIVGVYGFAYRWMFO-NGNRJWFQSA-N
XLogP6.88
TPSA142.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.01
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5R)-2-amino-5-[[(1S,3R)-3-(cyclohexylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-[[(1S,3R)-3-(cyclohexylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one?
The IUPAC name of (5R)-2-amino-5-[[(1S,3R)-3-(cyclohexylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one (CID 158816037) is (5R)-2-amino-5-[[(1S,3R)-3-(cyclohexylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one.
What is the SMILES notation for (5R)-2-amino-5-[[(1S,3R)-3-(cyclohexylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one?
The canonical SMILES for (5R)-2-amino-5-[[(1S,3R)-3-(cyclohexylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2cccc(-c3cccnc3)c2)N=C1N.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC3CCCCC3)C2)N=C1N.
What is the InChIKey of (5R)-2-amino-5-[[(1S,3R)-3-(cyclohexylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one?
The InChIKey is IVGVYGFAYRWMFO-NGNRJWFQSA-N. The full InChI is InChI=1S/C25H44N4O.C17H18N4O/c1-29-23(30)25(28-24(29)26,16-15-19-9-4-2-5-10-19)18-20-11-8-14-22(17-20)27-21-12-6-3-7-13-21;1-17(10-15(22)21(2)16(18)20-17)14-7-3-5-12(9-14)13-6-4-8-19-11-13/h19-22,27H,2-18H2,1H3,(H2,26,28);3-9,11H,10H2,1-2H3,(H2,18,20)/t20-,22+,25+;17-/m00/s1.
What are the key properties of (5R)-2-amino-5-[[(1S,3R)-3-(cyclohexylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one?
(5R)-2-amino-5-[[(1S,3R)-3-(cyclohexylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one has a molecular weight of 711.01 g/mol, XLogP of 6.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-[[(1S,3R)-3-(cyclohexylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one is sourced from PubChem (CID 158816037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).