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

C17H25Cl2N5 — CID 154902401

IUPAC6-(3-aminocyclobutyl)-4-N-[2-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride
SMILESCc1ccc(CCNc2cc(C3CC(N)C3)nc(N)n2)cc1.Cl.Cl
InChIInChI=1S/C17H23N5.2ClH/c1-11-2-4-12(5-3-11)6-7-20-16-10-15(21-17(19)22-16)13-8-14(18)9-13;;/h2-5,10,13-14H,6-9,18H2,1H3,(H3,19,20,21,22);2*1H
InChIKeyXSHXXFHVTXCSHV-UHFFFAOYSA-N
MW370.33 g/mol
LogP3.07
Rot. Bonds5

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

6-(3-aminocyclobutyl)-4-N-[2-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride (PubChem CID 154902401) has the molecular formula C17H25Cl2N5 and a molecular weight of 370.33 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-4-N-[2-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-4-N-[2-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride
PubChem CID154902401
Molecular FormulaC17H25Cl2N5
Molecular Weight370.33 g/mol
Exact Mass369.15
IUPAC Name6-(3-aminocyclobutyl)-4-N-[2-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride
SMILESCc1ccc(CCNc2cc(C3CC(N)C3)nc(N)n2)cc1.Cl.Cl
InChIInChI=1S/C17H23N5.2ClH/c1-11-2-4-12(5-3-11)6-7-20-16-10-15(21-17(19)22-16)13-8-14(18)9-13;;/h2-5,10,13-14H,6-9,18H2,1H3,(H3,19,20,21,22);2*1H
InChIKeyXSHXXFHVTXCSHV-UHFFFAOYSA-N
XLogP3.07
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclobutyl)-4-N-[2-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride?
The IUPAC name of 6-(3-aminocyclobutyl)-4-N-[2-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride (CID 154902401) is 6-(3-aminocyclobutyl)-4-N-[2-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride.
What is the SMILES notation for 6-(3-aminocyclobutyl)-4-N-[2-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride?
The canonical SMILES for 6-(3-aminocyclobutyl)-4-N-[2-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride is Cc1ccc(CCNc2cc(C3CC(N)C3)nc(N)n2)cc1.Cl.Cl.
What is the InChIKey of 6-(3-aminocyclobutyl)-4-N-[2-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride?
The InChIKey is XSHXXFHVTXCSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5.2ClH/c1-11-2-4-12(5-3-11)6-7-20-16-10-15(21-17(19)22-16)13-8-14(18)9-13;;/h2-5,10,13-14H,6-9,18H2,1H3,(H3,19,20,21,22);2*1H.
What are the key properties of 6-(3-aminocyclobutyl)-4-N-[2-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride?
6-(3-aminocyclobutyl)-4-N-[2-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride has a molecular weight of 370.33 g/mol, XLogP of 3.07, 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-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride is sourced from PubChem (CID 154902401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).