2-[1-[(1-tert-butyltriazol-4-yl)methyl]pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one

C16H24N6O2 — CID 136564345

IUPAC2-[1-[(1-tert-butyltriazol-4-yl)methyl]pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1cnc(C2CCCN2Cc2cn(C(C)(C)C)nn2)[nH]c1=O
InChIInChI=1S/C16H24N6O2/c1-16(2,3)22-10-11(19-20-22)9-21-7-5-6-12(21)14-17-8-13(24-4)15(23)18-14/h8,10,12H,5-7,9H2,1-4H3,(H,17,18,23)
InChIKeyYTZCTGKHSLMLNT-UHFFFAOYSA-N
MW332.41 g/mol
LogP1.46
Rot. Bonds4

About 2-[1-[(1-tert-butyltriazol-4-yl)methyl]pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one

2-[1-[(1-tert-butyltriazol-4-yl)methyl]pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136564345) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 2-[1-[(1-tert-butyltriazol-4-yl)methyl]pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[(1-tert-butyltriazol-4-yl)methyl]pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136564345
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name2-[1-[(1-tert-butyltriazol-4-yl)methyl]pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1cnc(C2CCCN2Cc2cn(C(C)(C)C)nn2)[nH]c1=O
InChIInChI=1S/C16H24N6O2/c1-16(2,3)22-10-11(19-20-22)9-21-7-5-6-12(21)14-17-8-13(24-4)15(23)18-14/h8,10,12H,5-7,9H2,1-4H3,(H,17,18,23)
InChIKeyYTZCTGKHSLMLNT-UHFFFAOYSA-N
XLogP1.46
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one
CID 138026447
2-[1-[(1-tert-butyltriazol-4-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol
CID 154797944
2-[1-(2-cyclopropylpyridine-4-carbonyl)pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one
CID 154867554
5-methoxy-2-[1-[(1S,2R,5S)-6-oxabicyclo[3.2.1]octane-2-carbonyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one
CID 154867922
1-tert-butyl-4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]triazole
CID 167943367
1-[(1-tert-butyltriazol-4-yl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 120837955
5-methoxy-2-[1-[1-(2-morpholin-4-ylethyl)pyrazole-4-carbonyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one
CID 166342467
2-[1-[(2-methoxypyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3H-quinazolin-4-one
CID 137209551
[1-[(1-tert-butyltriazol-4-yl)methyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 120836097
2-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135963652
1-[(1-tert-butyltriazol-4-yl)methyl]-2-(4-ethylphenyl)piperazine
CID 120846597
1-tert-butyl-4-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]triazole
CID 128980052

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-tert-butyltriazol-4-yl)methyl]pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-[(1-tert-butyltriazol-4-yl)methyl]pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one (CID 136564345) is 2-[1-[(1-tert-butyltriazol-4-yl)methyl]pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-[(1-tert-butyltriazol-4-yl)methyl]pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-[(1-tert-butyltriazol-4-yl)methyl]pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one is COc1cnc(C2CCCN2Cc2cn(C(C)(C)C)nn2)[nH]c1=O.
What is the InChIKey of 2-[1-[(1-tert-butyltriazol-4-yl)methyl]pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is YTZCTGKHSLMLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-16(2,3)22-10-11(19-20-22)9-21-7-5-6-12(21)14-17-8-13(24-4)15(23)18-14/h8,10,12H,5-7,9H2,1-4H3,(H,17,18,23).
What are the key properties of 2-[1-[(1-tert-butyltriazol-4-yl)methyl]pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one?
2-[1-[(1-tert-butyltriazol-4-yl)methyl]pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 332.41 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-tert-butyltriazol-4-yl)methyl]pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136564345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).