5-chloro-4-(4-methoxy-3-methylanilino)-1H-pyrimidin-6-one

C12H12ClN3O2 — CID 136971055

IUPAC5-chloro-4-(4-methoxy-3-methylanilino)-1H-pyrimidin-6-one
SMILESCOc1ccc(Nc2nc[nH]c(=O)c2Cl)cc1C
InChIInChI=1S/C12H12ClN3O2/c1-7-5-8(3-4-9(7)18-2)16-11-10(13)12(17)15-6-14-11/h3-6H,1-2H3,(H2,14,15,16,17)
InChIKeyKLZDNKOELNATAA-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.48
Rot. Bonds3

About 5-chloro-4-(4-methoxy-3-methylanilino)-1H-pyrimidin-6-one

5-chloro-4-(4-methoxy-3-methylanilino)-1H-pyrimidin-6-one (PubChem CID 136971055) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 5-chloro-4-(4-methoxy-3-methylanilino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(4-methoxy-3-methylanilino)-1H-pyrimidin-6-one
PubChem CID136971055
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name5-chloro-4-(4-methoxy-3-methylanilino)-1H-pyrimidin-6-one
SMILESCOc1ccc(Nc2nc[nH]c(=O)c2Cl)cc1C
InChIInChI=1S/C12H12ClN3O2/c1-7-5-8(3-4-9(7)18-2)16-11-10(13)12(17)15-6-14-11/h3-6H,1-2H3,(H2,14,15,16,17)
InChIKeyKLZDNKOELNATAA-UHFFFAOYSA-N
XLogP2.48
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-(5-chloro-2-methoxyanilino)-1H-pyrimidin-6-one
CID 136970535
5-chloro-4-(2,5-dimethoxyanilino)-1H-pyrimidin-6-one
CID 136970505
4-(3-chloro-4-methoxyanilino)-5-iodo-1H-pyrimidin-6-one
CID 136990076
5-chloro-4-(3-methylanilino)-1H-pyrimidin-6-one
CID 136970384
5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one
CID 136970951
5-chloro-4-(2-methoxyanilino)-1H-pyrimidin-6-one
CID 136970500
4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile
CID 136908803
5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one
CID 136970545
4-(3-bromo-5-methylanilino)-5-chloro-1H-pyrimidin-6-one
CID 136890189
5-chloro-4-(3-methylsulfanylanilino)-1H-pyrimidin-6-one
CID 136970486
4-[3-(aminomethyl)anilino]-5-chloro-1H-pyrimidin-6-one
CID 136989796
5-chloro-4-(4-chloro-2-methylphenoxy)-1H-pyrimidin-6-one
CID 114676044

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-methoxy-3-methylanilino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(4-methoxy-3-methylanilino)-1H-pyrimidin-6-one (CID 136971055) is 5-chloro-4-(4-methoxy-3-methylanilino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(4-methoxy-3-methylanilino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(4-methoxy-3-methylanilino)-1H-pyrimidin-6-one is COc1ccc(Nc2nc[nH]c(=O)c2Cl)cc1C.
What is the InChIKey of 5-chloro-4-(4-methoxy-3-methylanilino)-1H-pyrimidin-6-one?
The InChIKey is KLZDNKOELNATAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-7-5-8(3-4-9(7)18-2)16-11-10(13)12(17)15-6-14-11/h3-6H,1-2H3,(H2,14,15,16,17).
What are the key properties of 5-chloro-4-(4-methoxy-3-methylanilino)-1H-pyrimidin-6-one?
5-chloro-4-(4-methoxy-3-methylanilino)-1H-pyrimidin-6-one has a molecular weight of 265.70 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-methoxy-3-methylanilino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136971055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).