4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile

C24H30N8O — CID 147473630

IUPAC4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCc1nnnn1-c1ccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1
InChIInChI=1S/C24H30N8O/c1-16-29-30-31-32(16)20-7-4-17(5-8-20)10-11-26-23-27-15-19(14-25)21(28-23)12-18-6-9-22(33)24(2,3)13-18/h4-5,7-8,15,18,22,33H,6,9-13H2,1-3H3,(H,26,27,28)/t18-,22-/m0/s1
InChIKeyFCGLWYMYHHSABJ-AVRDEDQJSA-N
MW446.56 g/mol
LogP3.02
Rot. Bonds7

About 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile

4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 147473630) has the molecular formula C24H30N8O and a molecular weight of 446.56 g/mol. Its IUPAC name is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID147473630
Molecular FormulaC24H30N8O
Molecular Weight446.56 g/mol
Exact Mass446.25
IUPAC Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCc1nnnn1-c1ccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1
InChIInChI=1S/C24H30N8O/c1-16-29-30-31-32(16)20-7-4-17(5-8-20)10-11-26-23-27-15-19(14-25)21(28-23)12-18-6-9-22(33)24(2,3)13-18/h4-5,7-8,15,18,22,33H,6,9-13H2,1-3H3,(H,26,27,28)/t18-,22-/m0/s1
InChIKeyFCGLWYMYHHSABJ-AVRDEDQJSA-N
XLogP3.02
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile (CID 147473630) is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile is Cc1nnnn1-c1ccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1.
What is the InChIKey of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is FCGLWYMYHHSABJ-AVRDEDQJSA-N. The full InChI is InChI=1S/C24H30N8O/c1-16-29-30-31-32(16)20-7-4-17(5-8-20)10-11-26-23-27-15-19(14-25)21(28-23)12-18-6-9-22(33)24(2,3)13-18/h4-5,7-8,15,18,22,33H,6,9-13H2,1-3H3,(H,26,27,28)/t18-,22-/m0/s1.
What are the key properties of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile?
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 446.56 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 147473630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).