6-(3-aminocyclobutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine;dihydrochloride

C13H21Cl2N7 — CID 154903485

IUPAC6-(3-aminocyclobutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine;dihydrochloride
SMILESCc1nc(C(C)Nc2cc(C3CC(N)C3)ncn2)n[nH]1.Cl.Cl
InChIInChI=1S/C13H19N7.2ClH/c1-7(13-18-8(2)19-20-13)17-12-5-11(15-6-16-12)9-3-10(14)4-9;;/h5-7,9-10H,3-4,14H2,1-2H3,(H,15,16,17)(H,18,19,20);2*1H
InChIKeyGULSRJBHDGSIRK-UHFFFAOYSA-N
MW346.27 g/mol
LogP2.12
Rot. Bonds4

About 6-(3-aminocyclobutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine;dihydrochloride

6-(3-aminocyclobutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine;dihydrochloride (PubChem CID 154903485) has the molecular formula C13H21Cl2N7 and a molecular weight of 346.27 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine;dihydrochloride
PubChem CID154903485
Molecular FormulaC13H21Cl2N7
Molecular Weight346.27 g/mol
Exact Mass345.12
IUPAC Name6-(3-aminocyclobutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine;dihydrochloride
SMILESCc1nc(C(C)Nc2cc(C3CC(N)C3)ncn2)n[nH]1.Cl.Cl
InChIInChI=1S/C13H19N7.2ClH/c1-7(13-18-8(2)19-20-13)17-12-5-11(15-6-16-12)9-3-10(14)4-9;;/h5-7,9-10H,3-4,14H2,1-2H3,(H,15,16,17)(H,18,19,20);2*1H
InChIKeyGULSRJBHDGSIRK-UHFFFAOYSA-N
XLogP2.12
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclobutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine;dihydrochloride?
The IUPAC name of 6-(3-aminocyclobutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine;dihydrochloride (CID 154903485) is 6-(3-aminocyclobutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for 6-(3-aminocyclobutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine;dihydrochloride?
The canonical SMILES for 6-(3-aminocyclobutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine;dihydrochloride is Cc1nc(C(C)Nc2cc(C3CC(N)C3)ncn2)n[nH]1.Cl.Cl.
What is the InChIKey of 6-(3-aminocyclobutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine;dihydrochloride?
The InChIKey is GULSRJBHDGSIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7.2ClH/c1-7(13-18-8(2)19-20-13)17-12-5-11(15-6-16-12)9-3-10(14)4-9;;/h5-7,9-10H,3-4,14H2,1-2H3,(H,15,16,17)(H,18,19,20);2*1H.
What are the key properties of 6-(3-aminocyclobutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine;dihydrochloride?
6-(3-aminocyclobutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine;dihydrochloride has a molecular weight of 346.27 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclobutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 154903485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).