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

C23H29N9O — CID 118182947

IUPAC4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCc1nnnn1-c1ccc(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1
InChIInChI=1S/C23H29N9O/c1-15-29-30-31-32(15)19-7-4-16(5-8-19)10-11-25-22-26-14-17(13-24)21(28-22)27-18-6-9-20(33)23(2,3)12-18/h4-5,7-8,14,18,20,33H,6,9-12H2,1-3H3,(H2,25,26,27,28)/t18-,20+/m1/s1
InChIKeyKVNOPDYVVHHVEW-QUCCMNQESA-N
MW447.55 g/mol
LogP2.64
Rot. Bonds7

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

4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 118182947) has the molecular formula C23H29N9O and a molecular weight of 447.55 g/mol. Its IUPAC name is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID118182947
Molecular FormulaC23H29N9O
Molecular Weight447.55 g/mol
Exact Mass447.25
IUPAC Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCc1nnnn1-c1ccc(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1
InChIInChI=1S/C23H29N9O/c1-15-29-30-31-32(15)19-7-4-16(5-8-19)10-11-25-22-26-14-17(13-24)21(28-22)27-18-6-9-20(33)23(2,3)12-18/h4-5,7-8,14,18,20,33H,6,9-12H2,1-3H3,(H2,25,26,27,28)/t18-,20+/m1/s1
InChIKeyKVNOPDYVVHHVEW-QUCCMNQESA-N
XLogP2.64
TPSA137.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile (CID 118182947) is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-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]amino]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile is Cc1nnnn1-c1ccc(CCNc2ncc(C#N)c(N[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]amino]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is KVNOPDYVVHHVEW-QUCCMNQESA-N. The full InChI is InChI=1S/C23H29N9O/c1-15-29-30-31-32(15)19-7-4-16(5-8-19)10-11-25-22-26-14-17(13-24)21(28-22)27-18-6-9-20(33)23(2,3)12-18/h4-5,7-8,14,18,20,33H,6,9-12H2,1-3H3,(H2,25,26,27,28)/t18-,20+/m1/s1.
What are the key properties of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile?
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 447.55 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118182947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).