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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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).