1-amino-N-[(1S)-1-cyano-2-[4-[6-(cyclobutylmethyl)-2-oxo-1H-pyrimidin-5-yl]phenyl]ethyl]cyclohexane-1-carboxamide

C25H31N5O2 — CID 123159204

IUPAC1-amino-N-[(1S)-1-cyano-2-[4-[6-(cyclobutylmethyl)-2-oxo-1H-pyrimidin-5-yl]phenyl]ethyl]cyclohexane-1-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2cnc(=O)[nH]c2CC2CCC2)cc1)NC(=O)C1(N)CCCCC1
InChIInChI=1S/C25H31N5O2/c26-15-20(29-23(31)25(27)11-2-1-3-12-25)13-18-7-9-19(10-8-18)21-16-28-24(32)30-22(21)14-17-5-4-6-17/h7-10,16-17,20H,1-6,11-14,27H2,(H,29,31)(H,28,30,32)/t20-/m0/s1
InChIKeyBAYYYVBMVRAEHH-FQEVSTJZSA-N
MW433.56 g/mol
LogP2.99
Rot. Bonds7

About 1-amino-N-[(1S)-1-cyano-2-[4-[6-(cyclobutylmethyl)-2-oxo-1H-pyrimidin-5-yl]phenyl]ethyl]cyclohexane-1-carboxamide

1-amino-N-[(1S)-1-cyano-2-[4-[6-(cyclobutylmethyl)-2-oxo-1H-pyrimidin-5-yl]phenyl]ethyl]cyclohexane-1-carboxamide (PubChem CID 123159204) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-amino-N-[(1S)-1-cyano-2-[4-[6-(cyclobutylmethyl)-2-oxo-1H-pyrimidin-5-yl]phenyl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[(1S)-1-cyano-2-[4-[6-(cyclobutylmethyl)-2-oxo-1H-pyrimidin-5-yl]phenyl]ethyl]cyclohexane-1-carboxamide
PubChem CID123159204
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name1-amino-N-[(1S)-1-cyano-2-[4-[6-(cyclobutylmethyl)-2-oxo-1H-pyrimidin-5-yl]phenyl]ethyl]cyclohexane-1-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2cnc(=O)[nH]c2CC2CCC2)cc1)NC(=O)C1(N)CCCCC1
InChIInChI=1S/C25H31N5O2/c26-15-20(29-23(31)25(27)11-2-1-3-12-25)13-18-7-9-19(10-8-18)21-16-28-24(32)30-22(21)14-17-5-4-6-17/h7-10,16-17,20H,1-6,11-14,27H2,(H,29,31)(H,28,30,32)/t20-/m0/s1
InChIKeyBAYYYVBMVRAEHH-FQEVSTJZSA-N
XLogP2.99
TPSA124.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[(1S)-1-cyano-2-[4-[6-(cyclobutylmethyl)-2-oxo-1H-pyrimidin-5-yl]phenyl]ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-amino-N-[(1S)-1-cyano-2-[4-[6-(cyclobutylmethyl)-2-oxo-1H-pyrimidin-5-yl]phenyl]ethyl]cyclohexane-1-carboxamide (CID 123159204) is 1-amino-N-[(1S)-1-cyano-2-[4-[6-(cyclobutylmethyl)-2-oxo-1H-pyrimidin-5-yl]phenyl]ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[(1S)-1-cyano-2-[4-[6-(cyclobutylmethyl)-2-oxo-1H-pyrimidin-5-yl]phenyl]ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-amino-N-[(1S)-1-cyano-2-[4-[6-(cyclobutylmethyl)-2-oxo-1H-pyrimidin-5-yl]phenyl]ethyl]cyclohexane-1-carboxamide is N#C[C@H](Cc1ccc(-c2cnc(=O)[nH]c2CC2CCC2)cc1)NC(=O)C1(N)CCCCC1.
What is the InChIKey of 1-amino-N-[(1S)-1-cyano-2-[4-[6-(cyclobutylmethyl)-2-oxo-1H-pyrimidin-5-yl]phenyl]ethyl]cyclohexane-1-carboxamide?
The InChIKey is BAYYYVBMVRAEHH-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31N5O2/c26-15-20(29-23(31)25(27)11-2-1-3-12-25)13-18-7-9-19(10-8-18)21-16-28-24(32)30-22(21)14-17-5-4-6-17/h7-10,16-17,20H,1-6,11-14,27H2,(H,29,31)(H,28,30,32)/t20-/m0/s1.
What are the key properties of 1-amino-N-[(1S)-1-cyano-2-[4-[6-(cyclobutylmethyl)-2-oxo-1H-pyrimidin-5-yl]phenyl]ethyl]cyclohexane-1-carboxamide?
1-amino-N-[(1S)-1-cyano-2-[4-[6-(cyclobutylmethyl)-2-oxo-1H-pyrimidin-5-yl]phenyl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[(1S)-1-cyano-2-[4-[6-(cyclobutylmethyl)-2-oxo-1H-pyrimidin-5-yl]phenyl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 123159204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).