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

C20H24ClN5O — CID 118179508

IUPAC2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile
SMILESCC1(C)[C@@H](CO)C[C@H]1Nc1nc(NCCc2cccc(Cl)c2)ncc1C#N
InChIInChI=1S/C20H24ClN5O/c1-20(2)15(12-27)9-17(20)25-18-14(10-22)11-24-19(26-18)23-7-6-13-4-3-5-16(21)8-13/h3-5,8,11,15,17,27H,6-7,9,12H2,1-2H3,(H2,23,24,25,26)/t15-,17-/m1/s1
InChIKeyHUVFDZNZXFZKNT-NVXWUHKLSA-N
MW385.90 g/mol
LogP3.48
Rot. Bonds7

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

2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118179508) has the molecular formula C20H24ClN5O and a molecular weight of 385.90 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile
PubChem CID118179508
Molecular FormulaC20H24ClN5O
Molecular Weight385.90 g/mol
Exact Mass385.17
IUPAC Name2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile
SMILESCC1(C)[C@@H](CO)C[C@H]1Nc1nc(NCCc2cccc(Cl)c2)ncc1C#N
InChIInChI=1S/C20H24ClN5O/c1-20(2)15(12-27)9-17(20)25-18-14(10-22)11-24-19(26-18)23-7-6-13-4-3-5-16(21)8-13/h3-5,8,11,15,17,27H,6-7,9,12H2,1-2H3,(H2,23,24,25,26)/t15-,17-/m1/s1
InChIKeyHUVFDZNZXFZKNT-NVXWUHKLSA-N
XLogP3.48
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]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-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile (CID 118179508) is 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile is CC1(C)[C@@H](CO)C[C@H]1Nc1nc(NCCc2cccc(Cl)c2)ncc1C#N.
What is the InChIKey of 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is HUVFDZNZXFZKNT-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H24ClN5O/c1-20(2)15(12-27)9-17(20)25-18-14(10-22)11-24-19(26-18)23-7-6-13-4-3-5-16(21)8-13/h3-5,8,11,15,17,27H,6-7,9,12H2,1-2H3,(H2,23,24,25,26)/t15-,17-/m1/s1.
What are the key properties of 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile?
2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 385.90 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118179508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).