2-(3,4-dichloroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one

C13H13Cl2N3O2 — CID 135612058

IUPAC2-(3,4-dichloroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(Nc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1CCO
InChIInChI=1S/C13H13Cl2N3O2/c1-7-9(4-5-19)12(20)18-13(16-7)17-8-2-3-10(14)11(15)6-8/h2-3,6,19H,4-5H2,1H3,(H2,16,17,18,20)
InChIKeyQTBUPDZOJVHJTB-UHFFFAOYSA-N
MW314.17 g/mol
LogP2.66
Rot. Bonds4

About 2-(3,4-dichloroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one

2-(3,4-dichloroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 135612058) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is 2-(3,4-dichloroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3,4-dichloroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
PubChem CID135612058
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name2-(3,4-dichloroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(Nc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1CCO
InChIInChI=1S/C13H13Cl2N3O2/c1-7-9(4-5-19)12(20)18-13(16-7)17-8-2-3-10(14)11(15)6-8/h2-3,6,19H,4-5H2,1H3,(H2,16,17,18,20)
InChIKeyQTBUPDZOJVHJTB-UHFFFAOYSA-N
XLogP2.66
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluoroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135612041
5-(2-hydroxyethyl)-4-methyl-2-(3-methylanilino)-1H-pyrimidin-6-one
CID 135612070
2-(4-anilinoanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135612093
2-(4-ethylanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135612053
2-(3-fluoroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135612035
2-(4-butylanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135612055
2-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788717
2-(4-chloroanilino)-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 136740952
2-[(2Z)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788698
7,8-dichloro-2-(3,4-dichloroanilino)-3H-quinazolin-4-one
CID 162391536
2-(2-aminoethylamino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136925171
2-(2,4-dichloroanilino)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
CID 135469041

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3,4-dichloroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one (CID 135612058) is 2-(3,4-dichloroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3,4-dichloroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3,4-dichloroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one is Cc1nc(Nc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1CCO.
What is the InChIKey of 2-(3,4-dichloroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is QTBUPDZOJVHJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c1-7-9(4-5-19)12(20)18-13(16-7)17-8-2-3-10(14)11(15)6-8/h2-3,6,19H,4-5H2,1H3,(H2,16,17,18,20).
What are the key properties of 2-(3,4-dichloroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
2-(3,4-dichloroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 314.17 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135612058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).