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

C19H23ClN6 — CID 123538773

IUPAC4-[(3-amino-2,2-dimethylcyclobutyl)amino]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)C(N)CC1Nc1nc(NCCc2cccc(Cl)c2)ncc1C#N
InChIInChI=1S/C19H23ClN6/c1-19(2)15(22)9-16(19)25-17-13(10-21)11-24-18(26-17)23-7-6-12-4-3-5-14(20)8-12/h3-5,8,11,15-16H,6-7,9,22H2,1-2H3,(H2,23,24,25,26)
InChIKeyUNZPMRJGKPNWFA-UHFFFAOYSA-N
MW370.89 g/mol
LogP3.19
Rot. Bonds6

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

4-[(3-amino-2,2-dimethylcyclobutyl)amino]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 123538773) has the molecular formula C19H23ClN6 and a molecular weight of 370.89 g/mol. Its IUPAC name is 4-[(3-amino-2,2-dimethylcyclobutyl)amino]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(3-amino-2,2-dimethylcyclobutyl)amino]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile
PubChem CID123538773
Molecular FormulaC19H23ClN6
Molecular Weight370.89 g/mol
Exact Mass370.17
IUPAC Name4-[(3-amino-2,2-dimethylcyclobutyl)amino]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)C(N)CC1Nc1nc(NCCc2cccc(Cl)c2)ncc1C#N
InChIInChI=1S/C19H23ClN6/c1-19(2)15(22)9-16(19)25-17-13(10-21)11-24-18(26-17)23-7-6-12-4-3-5-14(20)8-12/h3-5,8,11,15-16H,6-7,9,22H2,1-2H3,(H2,23,24,25,26)
InChIKeyUNZPMRJGKPNWFA-UHFFFAOYSA-N
XLogP3.19
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.89
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2,2-dimethylcyclobutyl)amino]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(3-amino-2,2-dimethylcyclobutyl)amino]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile (CID 123538773) is 4-[(3-amino-2,2-dimethylcyclobutyl)amino]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(3-amino-2,2-dimethylcyclobutyl)amino]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(3-amino-2,2-dimethylcyclobutyl)amino]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile is CC1(C)C(N)CC1Nc1nc(NCCc2cccc(Cl)c2)ncc1C#N.
What is the InChIKey of 4-[(3-amino-2,2-dimethylcyclobutyl)amino]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is UNZPMRJGKPNWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6/c1-19(2)15(22)9-16(19)25-17-13(10-21)11-24-18(26-17)23-7-6-12-4-3-5-14(20)8-12/h3-5,8,11,15-16H,6-7,9,22H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-[(3-amino-2,2-dimethylcyclobutyl)amino]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile?
4-[(3-amino-2,2-dimethylcyclobutyl)amino]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 370.89 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2,2-dimethylcyclobutyl)amino]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 123538773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).