5-bromo-6-methyl-3-[[4-(propylamino)-2-pyridinyl]methyl]pyrimidin-4-one

C14H17BrN4O — CID 79251061

IUPAC5-bromo-6-methyl-3-[[4-(propylamino)-2-pyridinyl]methyl]pyrimidin-4-one
SMILESCCCNc1ccnc(Cn2cnc(C)c(Br)c2=O)c1
InChIInChI=1S/C14H17BrN4O/c1-3-5-16-11-4-6-17-12(7-11)8-19-9-18-10(2)13(15)14(19)20/h4,6-7,9H,3,5,8H2,1-2H3,(H,16,17)
InChIKeyTWYJBQCRAFTJPX-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.58
Rot. Bonds5

About 5-bromo-6-methyl-3-[[4-(propylamino)-2-pyridinyl]methyl]pyrimidin-4-one

5-bromo-6-methyl-3-[[4-(propylamino)-2-pyridinyl]methyl]pyrimidin-4-one (PubChem CID 79251061) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-[[4-(propylamino)-2-pyridinyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-[[4-(propylamino)-2-pyridinyl]methyl]pyrimidin-4-one
PubChem CID79251061
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name5-bromo-6-methyl-3-[[4-(propylamino)-2-pyridinyl]methyl]pyrimidin-4-one
SMILESCCCNc1ccnc(Cn2cnc(C)c(Br)c2=O)c1
InChIInChI=1S/C14H17BrN4O/c1-3-5-16-11-4-6-17-12(7-11)8-19-9-18-10(2)13(15)14(19)20/h4,6-7,9H,3,5,8H2,1-2H3,(H,16,17)
InChIKeyTWYJBQCRAFTJPX-UHFFFAOYSA-N
XLogP2.58
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-3-[[4-(propylamino)-2-pyridinyl]methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-methyl-3-[[4-(propylamino)-2-pyridinyl]methyl]pyrimidin-4-one (CID 79251061) is 5-bromo-6-methyl-3-[[4-(propylamino)-2-pyridinyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-methyl-3-[[4-(propylamino)-2-pyridinyl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-methyl-3-[[4-(propylamino)-2-pyridinyl]methyl]pyrimidin-4-one is CCCNc1ccnc(Cn2cnc(C)c(Br)c2=O)c1.
What is the InChIKey of 5-bromo-6-methyl-3-[[4-(propylamino)-2-pyridinyl]methyl]pyrimidin-4-one?
The InChIKey is TWYJBQCRAFTJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-3-5-16-11-4-6-17-12(7-11)8-19-9-18-10(2)13(15)14(19)20/h4,6-7,9H,3,5,8H2,1-2H3,(H,16,17).
What are the key properties of 5-bromo-6-methyl-3-[[4-(propylamino)-2-pyridinyl]methyl]pyrimidin-4-one?
5-bromo-6-methyl-3-[[4-(propylamino)-2-pyridinyl]methyl]pyrimidin-4-one has a molecular weight of 337.22 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-3-[[4-(propylamino)-2-pyridinyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 79251061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).