6-chloro-5-methoxy-3-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-4-one

C14H19ClN4O2 — CID 114585455

IUPAC6-chloro-5-methoxy-3-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-4-one
SMILESCCC(CC)n1ccc(Cn2cnc(Cl)c(OC)c2=O)n1
InChIInChI=1S/C14H19ClN4O2/c1-4-11(5-2)19-7-6-10(17-19)8-18-9-16-13(15)12(21-3)14(18)20/h6-7,9,11H,4-5,8H2,1-3H3
InChIKeyDADOEAMPEHROCN-UHFFFAOYSA-N
MW310.79 g/mol
LogP2.51
Rot. Bonds6

About 6-chloro-5-methoxy-3-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-4-one

6-chloro-5-methoxy-3-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-4-one (PubChem CID 114585455) has the molecular formula C14H19ClN4O2 and a molecular weight of 310.79 g/mol. Its IUPAC name is 6-chloro-5-methoxy-3-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-methoxy-3-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-4-one
PubChem CID114585455
Molecular FormulaC14H19ClN4O2
Molecular Weight310.79 g/mol
Exact Mass310.12
IUPAC Name6-chloro-5-methoxy-3-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-4-one
SMILESCCC(CC)n1ccc(Cn2cnc(Cl)c(OC)c2=O)n1
InChIInChI=1S/C14H19ClN4O2/c1-4-11(5-2)19-7-6-10(17-19)8-18-9-16-13(15)12(21-3)14(18)20/h6-7,9,11H,4-5,8H2,1-3H3
InChIKeyDADOEAMPEHROCN-UHFFFAOYSA-N
XLogP2.51
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-3-[(4-chlorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 114585475
6-chloro-3-[(1-ethylimidazol-2-yl)methyl]-5-methoxypyrimidin-4-one
CID 114585107
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-2-one
CID 116618391
3-butyl-6-chloro-5-methoxypyrimidin-4-one
CID 114585317
6-chloro-5-methoxy-3-prop-2-enylpyrimidin-4-one
CID 114585117
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]-3-propan-2-ylimidazol-2-one
CID 116625039
6-chloro-3-[(2-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 114585464
6-chloro-5-methoxy-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
CID 114585157
3-iodo-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyridin-2-one
CID 79784713
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-chloro-5-methoxypyrimidin-4-one
CID 114585298
6-chloro-3-hexyl-5-methoxypyrimidin-4-one
CID 114585335
6-chloro-5-methoxy-3-[2-(1-methylimidazol-2-yl)ethyl]pyrimidin-4-one
CID 114585109

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-3-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-5-methoxy-3-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-4-one (CID 114585455) is 6-chloro-5-methoxy-3-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-methoxy-3-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-methoxy-3-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-4-one is CCC(CC)n1ccc(Cn2cnc(Cl)c(OC)c2=O)n1.
What is the InChIKey of 6-chloro-5-methoxy-3-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-4-one?
The InChIKey is DADOEAMPEHROCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O2/c1-4-11(5-2)19-7-6-10(17-19)8-18-9-16-13(15)12(21-3)14(18)20/h6-7,9,11H,4-5,8H2,1-3H3.
What are the key properties of 6-chloro-5-methoxy-3-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-4-one?
6-chloro-5-methoxy-3-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-4-one has a molecular weight of 310.79 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-3-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114585455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).