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

C20H24ClN5 — CID 149062507

IUPAC4-[[(1R,3S)-3-amino-2,2-dimethylcyclobutyl]methyl]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)[C@@H](Cc2nc(NCCc3cccc(Cl)c3)ncc2C#N)C[C@@H]1N
InChIInChI=1S/C20H24ClN5/c1-20(2)15(10-18(20)23)9-17-14(11-22)12-25-19(26-17)24-7-6-13-4-3-5-16(21)8-13/h3-5,8,12,15,18H,6-7,9-10,23H2,1-2H3,(H,24,25,26)/t15-,18-/m0/s1
InChIKeyQMDASRSGRUOPDQ-YJBOKZPZSA-N
MW369.90 g/mol
LogP3.57
Rot. Bonds6

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

4-[[(1R,3S)-3-amino-2,2-dimethylcyclobutyl]methyl]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 149062507) has the molecular formula C20H24ClN5 and a molecular weight of 369.90 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-amino-2,2-dimethylcyclobutyl]methyl]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,3S)-3-amino-2,2-dimethylcyclobutyl]methyl]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile
PubChem CID149062507
Molecular FormulaC20H24ClN5
Molecular Weight369.90 g/mol
Exact Mass369.17
IUPAC Name4-[[(1R,3S)-3-amino-2,2-dimethylcyclobutyl]methyl]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)[C@@H](Cc2nc(NCCc3cccc(Cl)c3)ncc2C#N)C[C@@H]1N
InChIInChI=1S/C20H24ClN5/c1-20(2)15(10-18(20)23)9-17-14(11-22)12-25-19(26-17)24-7-6-13-4-3-5-16(21)8-13/h3-5,8,12,15,18H,6-7,9-10,23H2,1-2H3,(H,24,25,26)/t15-,18-/m0/s1
InChIKeyQMDASRSGRUOPDQ-YJBOKZPZSA-N
XLogP3.57
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(1R,3S)-3-amino-2,2-dimethylcyclobutyl]methyl]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

4-[(3-amino-2,2-dimethylcyclobutyl)amino]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile
CID 123538773
2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile
CID 118179508
2-[2-(3-bromo-4-cyanophenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile
CID 162046162
2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 159512911
2-[2-[4-cyano-3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
CID 158721824
2-[2-(3-chlorophenyl)ethylamino]pyridine-3-carbonitrile
CID 39743124
N-[2-(3-chlorophenyl)ethyl]-4,6-dimethylpyrimidin-2-amine
CID 78845412
N-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 18194894
2-[2-(3-chlorophenyl)ethylamino]-N-cyclopropylpyrimidine-5-carboxamide
CID 109247342
4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-[[4-(4-methylphenyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile
CID 158897517
2-(2-quinolin-2-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
CID 159513913
2-[2-(4-chlorophenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 118179463

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-amino-2,2-dimethylcyclobutyl]methyl]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,3S)-3-amino-2,2-dimethylcyclobutyl]methyl]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile (CID 149062507) is 4-[[(1R,3S)-3-amino-2,2-dimethylcyclobutyl]methyl]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,3S)-3-amino-2,2-dimethylcyclobutyl]methyl]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,3S)-3-amino-2,2-dimethylcyclobutyl]methyl]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile is CC1(C)[C@@H](Cc2nc(NCCc3cccc(Cl)c3)ncc2C#N)C[C@@H]1N.
What is the InChIKey of 4-[[(1R,3S)-3-amino-2,2-dimethylcyclobutyl]methyl]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is QMDASRSGRUOPDQ-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H24ClN5/c1-20(2)15(10-18(20)23)9-17-14(11-22)12-25-19(26-17)24-7-6-13-4-3-5-16(21)8-13/h3-5,8,12,15,18H,6-7,9-10,23H2,1-2H3,(H,24,25,26)/t15-,18-/m0/s1.
What are the key properties of 4-[[(1R,3S)-3-amino-2,2-dimethylcyclobutyl]methyl]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile?
4-[[(1R,3S)-3-amino-2,2-dimethylcyclobutyl]methyl]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 369.90 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-amino-2,2-dimethylcyclobutyl]methyl]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 149062507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).