6-(3-aminocyclobutyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine

C19H29N7O — CID 91789252

IUPAC6-(3-aminocyclobutyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1nc(NCc2nncn2C2CCCCC2)cc(C2CC(N)C2)n1
InChIInChI=1S/C19H29N7O/c1-27-11-18-23-16(13-7-14(20)8-13)9-17(24-18)21-10-19-25-22-12-26(19)15-5-3-2-4-6-15/h9,12-15H,2-8,10-11,20H2,1H3,(H,21,23,24)
InChIKeyPWPUMYQPBUOLNF-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.54
Rot. Bonds7

About 6-(3-aminocyclobutyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine

6-(3-aminocyclobutyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine (PubChem CID 91789252) has the molecular formula C19H29N7O and a molecular weight of 371.49 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine
PubChem CID91789252
Molecular FormulaC19H29N7O
Molecular Weight371.49 g/mol
Exact Mass371.24
IUPAC Name6-(3-aminocyclobutyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1nc(NCc2nncn2C2CCCCC2)cc(C2CC(N)C2)n1
InChIInChI=1S/C19H29N7O/c1-27-11-18-23-16(13-7-14(20)8-13)9-17(24-18)21-10-19-25-22-12-26(19)15-5-3-2-4-6-15/h9,12-15H,2-8,10-11,20H2,1H3,(H,21,23,24)
InChIKeyPWPUMYQPBUOLNF-UHFFFAOYSA-N
XLogP2.54
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclobutyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine?
The IUPAC name of 6-(3-aminocyclobutyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine (CID 91789252) is 6-(3-aminocyclobutyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(3-aminocyclobutyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 6-(3-aminocyclobutyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine is COCc1nc(NCc2nncn2C2CCCCC2)cc(C2CC(N)C2)n1.
What is the InChIKey of 6-(3-aminocyclobutyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine?
The InChIKey is PWPUMYQPBUOLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O/c1-27-11-18-23-16(13-7-14(20)8-13)9-17(24-18)21-10-19-25-22-12-26(19)15-5-3-2-4-6-15/h9,12-15H,2-8,10-11,20H2,1H3,(H,21,23,24).
What are the key properties of 6-(3-aminocyclobutyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine?
6-(3-aminocyclobutyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 371.49 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclobutyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 91789252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).