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

C21H26ClN5O — CID 118179463

IUPAC2-[2-(4-chlorophenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESCC1(C)C[C@H](Nc2nc(NCCc3ccc(Cl)cc3)ncc2C#N)CC[C@@H]1O
InChIInChI=1S/C21H26ClN5O/c1-21(2)11-17(7-8-18(21)28)26-19-15(12-23)13-25-20(27-19)24-10-9-14-3-5-16(22)6-4-14/h3-6,13,17-18,28H,7-11H2,1-2H3,(H2,24,25,26,27)/t17-,18+/m1/s1
InChIKeyLHJJLAQTKQHXCB-MSOLQXFVSA-N
MW399.93 g/mol
LogP4.01
Rot. Bonds6

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

2-[2-(4-chlorophenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118179463) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
PubChem CID118179463
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC Name2-[2-(4-chlorophenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESCC1(C)C[C@H](Nc2nc(NCCc3ccc(Cl)cc3)ncc2C#N)CC[C@@H]1O
InChIInChI=1S/C21H26ClN5O/c1-21(2)11-17(7-8-18(21)28)26-19-15(12-23)13-25-20(27-19)24-10-9-14-3-5-16(22)6-4-14/h3-6,13,17-18,28H,7-11H2,1-2H3,(H2,24,25,26,27)/t17-,18+/m1/s1
InChIKeyLHJJLAQTKQHXCB-MSOLQXFVSA-N
XLogP4.01
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-(4-chlorophenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (CID 118179463) is 2-[2-(4-chlorophenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is CC1(C)C[C@H](Nc2nc(NCCc3ccc(Cl)cc3)ncc2C#N)CC[C@@H]1O.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is LHJJLAQTKQHXCB-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H26ClN5O/c1-21(2)11-17(7-8-18(21)28)26-19-15(12-23)13-25-20(27-19)24-10-9-14-3-5-16(22)6-4-14/h3-6,13,17-18,28H,7-11H2,1-2H3,(H2,24,25,26,27)/t17-,18+/m1/s1.
What are the key properties of 2-[2-(4-chlorophenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
2-[2-(4-chlorophenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 399.93 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118179463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).