6-(3-aminocyclobutyl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(methoxymethyl)pyrimidin-4-amine

C18H27ClN6O — CID 91794254

IUPAC6-(3-aminocyclobutyl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1nc(NCCCn2nc(C)c(Cl)c2C)cc(C2CC(N)C2)n1
InChIInChI=1S/C18H27ClN6O/c1-11-18(19)12(2)25(24-11)6-4-5-21-16-9-15(13-7-14(20)8-13)22-17(23-16)10-26-3/h9,13-14H,4-8,10,20H2,1-3H3,(H,21,22,23)
InChIKeyZAGVFEFVDTYJNE-UHFFFAOYSA-N
MW378.91 g/mol
LogP2.80
Rot. Bonds8

About 6-(3-aminocyclobutyl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(methoxymethyl)pyrimidin-4-amine

6-(3-aminocyclobutyl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(methoxymethyl)pyrimidin-4-amine (PubChem CID 91794254) has the molecular formula C18H27ClN6O and a molecular weight of 378.91 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(methoxymethyl)pyrimidin-4-amine
PubChem CID91794254
Molecular FormulaC18H27ClN6O
Molecular Weight378.91 g/mol
Exact Mass378.19
IUPAC Name6-(3-aminocyclobutyl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1nc(NCCCn2nc(C)c(Cl)c2C)cc(C2CC(N)C2)n1
InChIInChI=1S/C18H27ClN6O/c1-11-18(19)12(2)25(24-11)6-4-5-21-16-9-15(13-7-14(20)8-13)22-17(23-16)10-26-3/h9,13-14H,4-8,10,20H2,1-3H3,(H,21,22,23)
InChIKeyZAGVFEFVDTYJNE-UHFFFAOYSA-N
XLogP2.80
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.91
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclobutyl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(methoxymethyl)pyrimidin-4-amine?
The IUPAC name of 6-(3-aminocyclobutyl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(methoxymethyl)pyrimidin-4-amine (CID 91794254) is 6-(3-aminocyclobutyl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(methoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(3-aminocyclobutyl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(methoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 6-(3-aminocyclobutyl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(methoxymethyl)pyrimidin-4-amine is COCc1nc(NCCCn2nc(C)c(Cl)c2C)cc(C2CC(N)C2)n1.
What is the InChIKey of 6-(3-aminocyclobutyl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(methoxymethyl)pyrimidin-4-amine?
The InChIKey is ZAGVFEFVDTYJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6O/c1-11-18(19)12(2)25(24-11)6-4-5-21-16-9-15(13-7-14(20)8-13)22-17(23-16)10-26-3/h9,13-14H,4-8,10,20H2,1-3H3,(H,21,22,23).
What are the key properties of 6-(3-aminocyclobutyl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(methoxymethyl)pyrimidin-4-amine?
6-(3-aminocyclobutyl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 378.91 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclobutyl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 91794254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).