N-[3-cyano-1-(cyclohexylmethyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide

C21H21N5O2 — CID 156780198

IUPACN-[3-cyano-1-(cyclohexylmethyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESN#Cc1cn(CC2CCCCC2)c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc12
InChIInChI=1S/C21H21N5O2/c22-10-15-12-26(11-14-4-2-1-3-5-14)19-7-6-16(8-17(15)19)25-21(28)18-9-20(27)24-13-23-18/h6-9,12-14H,1-5,11H2,(H,25,28)(H,23,24,27)
InChIKeyVVBRDMWVKOYCPN-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.43
Rot. Bonds4

About N-[3-cyano-1-(cyclohexylmethyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide

N-[3-cyano-1-(cyclohexylmethyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 156780198) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[3-cyano-1-(cyclohexylmethyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-1-(cyclohexylmethyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID156780198
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC NameN-[3-cyano-1-(cyclohexylmethyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESN#Cc1cn(CC2CCCCC2)c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc12
InChIInChI=1S/C21H21N5O2/c22-10-15-12-26(11-14-4-2-1-3-5-14)19-7-6-16(8-17(15)19)25-21(28)18-9-20(27)24-13-23-18/h6-9,12-14H,1-5,11H2,(H,25,28)(H,23,24,27)
InChIKeyVVBRDMWVKOYCPN-UHFFFAOYSA-N
XLogP3.43
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(cyclohexylmethyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[3-cyano-1-(cyclohexylmethyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 156780198) is N-[3-cyano-1-(cyclohexylmethyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-cyano-1-(cyclohexylmethyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-cyano-1-(cyclohexylmethyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide is N#Cc1cn(CC2CCCCC2)c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc12.
What is the InChIKey of N-[3-cyano-1-(cyclohexylmethyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is VVBRDMWVKOYCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c22-10-15-12-26(11-14-4-2-1-3-5-14)19-7-6-16(8-17(15)19)25-21(28)18-9-20(27)24-13-23-18/h6-9,12-14H,1-5,11H2,(H,25,28)(H,23,24,27).
What are the key properties of N-[3-cyano-1-(cyclohexylmethyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
N-[3-cyano-1-(cyclohexylmethyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(cyclohexylmethyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 156780198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).