4-[(3-cyclobutyl-5-methyl-1,2,4-triazol-1-yl)methyl]-6-methylpyrimidine

C13H17N5 — CID 128836908

IUPAC4-[(3-cyclobutyl-5-methyl-1,2,4-triazol-1-yl)methyl]-6-methylpyrimidine
SMILESCc1cc(Cn2nc(C3CCC3)nc2C)ncn1
InChIInChI=1S/C13H17N5/c1-9-6-12(15-8-14-9)7-18-10(2)16-13(17-18)11-4-3-5-11/h6,8,11H,3-5,7H2,1-2H3
InChIKeySCHBQSHSWOBAHF-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.00
Rot. Bonds3

About 4-[(3-cyclobutyl-5-methyl-1,2,4-triazol-1-yl)methyl]-6-methylpyrimidine

4-[(3-cyclobutyl-5-methyl-1,2,4-triazol-1-yl)methyl]-6-methylpyrimidine (PubChem CID 128836908) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-[(3-cyclobutyl-5-methyl-1,2,4-triazol-1-yl)methyl]-6-methylpyrimidine.

Molecular Properties

Compound Name4-[(3-cyclobutyl-5-methyl-1,2,4-triazol-1-yl)methyl]-6-methylpyrimidine
PubChem CID128836908
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name4-[(3-cyclobutyl-5-methyl-1,2,4-triazol-1-yl)methyl]-6-methylpyrimidine
SMILESCc1cc(Cn2nc(C3CCC3)nc2C)ncn1
InChIInChI=1S/C13H17N5/c1-9-6-12(15-8-14-9)7-18-10(2)16-13(17-18)11-4-3-5-11/h6,8,11H,3-5,7H2,1-2H3
InChIKeySCHBQSHSWOBAHF-UHFFFAOYSA-N
XLogP2.00
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-6-[(3-methylpiperidin-1-yl)methyl]pyrimidine
CID 177203757
4-[[(3R)-3-fluoro-3-methylpiperidin-1-yl]methyl]-6-methylpyrimidine
CID 129488024
4-[[(3S)-3-fluoro-3-methylpiperidin-1-yl]methyl]-6-methylpyrimidine
CID 129488025
2-cyclobutyl-4,6-dimethylpyrimidine
CID 122534003
N-[(2-cyclobutyl-6-methylpyrimidin-4-yl)methyl]propan-1-amine
CID 64986163
1-(6-cyclobutylpyrimidin-4-yl)propan-2-amine
CID 83847176
N-[(6-methylpyrimidin-4-yl)methyl]cyclobutanecarboxamide
CID 122263469
3-[6-methyl-2-[(3S)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]pyrimidin-4-yl]propanoic acid
CID 95827284
4-(1-methylpiperidin-4-yl)-6-(piperidin-1-ylmethyl)pyrimidine
CID 172524123
4,6-dicyclopentylpyrimidine
CID 71817735
4-methyl-6-(2-pyrrolidin-2-ylethyl)pyrimidine
CID 83858553
3-[6-methyl-2-[1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid
CID 110258239

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclobutyl-5-methyl-1,2,4-triazol-1-yl)methyl]-6-methylpyrimidine?
The IUPAC name of 4-[(3-cyclobutyl-5-methyl-1,2,4-triazol-1-yl)methyl]-6-methylpyrimidine (CID 128836908) is 4-[(3-cyclobutyl-5-methyl-1,2,4-triazol-1-yl)methyl]-6-methylpyrimidine.
What is the SMILES notation for 4-[(3-cyclobutyl-5-methyl-1,2,4-triazol-1-yl)methyl]-6-methylpyrimidine?
The canonical SMILES for 4-[(3-cyclobutyl-5-methyl-1,2,4-triazol-1-yl)methyl]-6-methylpyrimidine is Cc1cc(Cn2nc(C3CCC3)nc2C)ncn1.
What is the InChIKey of 4-[(3-cyclobutyl-5-methyl-1,2,4-triazol-1-yl)methyl]-6-methylpyrimidine?
The InChIKey is SCHBQSHSWOBAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-9-6-12(15-8-14-9)7-18-10(2)16-13(17-18)11-4-3-5-11/h6,8,11H,3-5,7H2,1-2H3.
What are the key properties of 4-[(3-cyclobutyl-5-methyl-1,2,4-triazol-1-yl)methyl]-6-methylpyrimidine?
4-[(3-cyclobutyl-5-methyl-1,2,4-triazol-1-yl)methyl]-6-methylpyrimidine has a molecular weight of 243.31 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclobutyl-5-methyl-1,2,4-triazol-1-yl)methyl]-6-methylpyrimidine is sourced from PubChem (CID 128836908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).