6-(3-aminocyclobutyl)-4-N-[2-(3-chlorophenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride

C16H22Cl3N5 — CID 154901843

IUPAC6-(3-aminocyclobutyl)-4-N-[2-(3-chlorophenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride
SMILESCl.Cl.Nc1nc(NCCc2cccc(Cl)c2)cc(C2CC(N)C2)n1
InChIInChI=1S/C16H20ClN5.2ClH/c17-12-3-1-2-10(6-12)4-5-20-15-9-14(21-16(19)22-15)11-7-13(18)8-11;;/h1-3,6,9,11,13H,4-5,7-8,18H2,(H3,19,20,21,22);2*1H
InChIKeyKWWFZTOFFCJZKI-UHFFFAOYSA-N
MW390.75 g/mol
LogP3.42
Rot. Bonds5

About 6-(3-aminocyclobutyl)-4-N-[2-(3-chlorophenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride

6-(3-aminocyclobutyl)-4-N-[2-(3-chlorophenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride (PubChem CID 154901843) has the molecular formula C16H22Cl3N5 and a molecular weight of 390.75 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-4-N-[2-(3-chlorophenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-4-N-[2-(3-chlorophenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride
PubChem CID154901843
Molecular FormulaC16H22Cl3N5
Molecular Weight390.75 g/mol
Exact Mass389.09
IUPAC Name6-(3-aminocyclobutyl)-4-N-[2-(3-chlorophenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride
SMILESCl.Cl.Nc1nc(NCCc2cccc(Cl)c2)cc(C2CC(N)C2)n1
InChIInChI=1S/C16H20ClN5.2ClH/c17-12-3-1-2-10(6-12)4-5-20-15-9-14(21-16(19)22-15)11-7-13(18)8-11;;/h1-3,6,9,11,13H,4-5,7-8,18H2,(H3,19,20,21,22);2*1H
InChIKeyKWWFZTOFFCJZKI-UHFFFAOYSA-N
XLogP3.42
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.75
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3-aminocyclobutyl)-4-N-[2-(3-chlorophenyl)ethyl]pyrimidine-2,4-diamine
CID 91765713
6-(3-aminocyclobutyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine;dihydrochloride
CID 154903345
6-(3-aminocyclobutyl)-4-N-(4-phenylbutyl)pyrimidine-2,4-diamine
CID 91789180
6-(3-aminocyclobutyl)-4-N-[2-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride
CID 154902401
6-(3-aminocyclobutyl)-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 91766519
6-(3-aminocyclobutyl)-4-N-(3-pyridin-4-ylpropyl)pyrimidine-2,4-diamine
CID 91787226
4-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]butan-1-ol
CID 91792554
6-(3-aminocyclobutyl)-4-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine
CID 91768815
N-[2-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]ethyl]-2-chlorobenzamide;dihydrochloride
CID 154901701
6-(3-aminocyclobutyl)-4-N-[3-(pyridin-3-ylamino)propyl]pyrimidine-2,4-diamine
CID 91779112
4-(3-aminocyclobutyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-2-amine;dihydrochloride
CID 154902813
6-(3-aminocyclobutyl)-4-N-(3-ethoxypropyl)pyrimidine-2,4-diamine;dihydrochloride
CID 154902821

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclobutyl)-4-N-[2-(3-chlorophenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride?
The IUPAC name of 6-(3-aminocyclobutyl)-4-N-[2-(3-chlorophenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride (CID 154901843) is 6-(3-aminocyclobutyl)-4-N-[2-(3-chlorophenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride.
What is the SMILES notation for 6-(3-aminocyclobutyl)-4-N-[2-(3-chlorophenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride?
The canonical SMILES for 6-(3-aminocyclobutyl)-4-N-[2-(3-chlorophenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride is Cl.Cl.Nc1nc(NCCc2cccc(Cl)c2)cc(C2CC(N)C2)n1.
What is the InChIKey of 6-(3-aminocyclobutyl)-4-N-[2-(3-chlorophenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride?
The InChIKey is KWWFZTOFFCJZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5.2ClH/c17-12-3-1-2-10(6-12)4-5-20-15-9-14(21-16(19)22-15)11-7-13(18)8-11;;/h1-3,6,9,11,13H,4-5,7-8,18H2,(H3,19,20,21,22);2*1H.
What are the key properties of 6-(3-aminocyclobutyl)-4-N-[2-(3-chlorophenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride?
6-(3-aminocyclobutyl)-4-N-[2-(3-chlorophenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride has a molecular weight of 390.75 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclobutyl)-4-N-[2-(3-chlorophenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride is sourced from PubChem (CID 154901843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).