2-(2-pyrimidin-5-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile

C21H28N6 — CID 158377010

IUPAC2-(2-pyrimidin-5-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
SMILESC[C@H]1CC[C@@H](Cc2nc(NCCc3cncnc3)ncc2C#N)CC1(C)C
InChIInChI=1S/C21H28N6/c1-15-4-5-16(9-21(15,2)3)8-19-18(10-22)13-26-20(27-19)25-7-6-17-11-23-14-24-12-17/h11-16H,4-9H2,1-3H3,(H,25,26,27)/t15-,16-/m0/s1
InChIKeyOJQSWOIVOWDBCN-HOTGVXAUSA-N
MW364.50 g/mol
LogP3.80
Rot. Bonds6

About 2-(2-pyrimidin-5-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile

2-(2-pyrimidin-5-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile (PubChem CID 158377010) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is 2-(2-pyrimidin-5-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(2-pyrimidin-5-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
PubChem CID158377010
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name2-(2-pyrimidin-5-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
SMILESC[C@H]1CC[C@@H](Cc2nc(NCCc3cncnc3)ncc2C#N)CC1(C)C
InChIInChI=1S/C21H28N6/c1-15-4-5-16(9-21(15,2)3)8-19-18(10-22)13-26-20(27-19)25-7-6-17-11-23-14-24-12-17/h11-16H,4-9H2,1-3H3,(H,25,26,27)/t15-,16-/m0/s1
InChIKeyOJQSWOIVOWDBCN-HOTGVXAUSA-N
XLogP3.80
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2-pyrimidin-5-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrimidin-5-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-(2-pyrimidin-5-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile (CID 158377010) is 2-(2-pyrimidin-5-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(2-pyrimidin-5-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(2-pyrimidin-5-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile is C[C@H]1CC[C@@H](Cc2nc(NCCc3cncnc3)ncc2C#N)CC1(C)C.
What is the InChIKey of 2-(2-pyrimidin-5-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
The InChIKey is OJQSWOIVOWDBCN-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H28N6/c1-15-4-5-16(9-21(15,2)3)8-19-18(10-22)13-26-20(27-19)25-7-6-17-11-23-14-24-12-17/h11-16H,4-9H2,1-3H3,(H,25,26,27)/t15-,16-/m0/s1.
What are the key properties of 2-(2-pyrimidin-5-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
2-(2-pyrimidin-5-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile has a molecular weight of 364.50 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrimidin-5-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 158377010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).