6-(3-chloro-4-methylanilino)-1H-pyrimidine-2,4-dione

C11H10ClN3O2 — CID 775022

IUPAC6-(3-chloro-4-methylanilino)-1H-pyrimidine-2,4-dione
SMILESCc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1Cl
InChIInChI=1S/C11H10ClN3O2/c1-6-2-3-7(4-8(6)12)13-9-5-10(16)15-11(17)14-9/h2-5H,1H3,(H3,13,14,15,16,17)
InChIKeyAGODMOHWZKRIGR-UHFFFAOYSA-N
MW251.67 g/mol
LogP1.77
Rot. Bonds2

About 6-(3-chloro-4-methylanilino)-1H-pyrimidine-2,4-dione

6-(3-chloro-4-methylanilino)-1H-pyrimidine-2,4-dione (PubChem CID 775022) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 6-(3-chloro-4-methylanilino)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-chloro-4-methylanilino)-1H-pyrimidine-2,4-dione
PubChem CID775022
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name6-(3-chloro-4-methylanilino)-1H-pyrimidine-2,4-dione
SMILESCc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1Cl
InChIInChI=1S/C11H10ClN3O2/c1-6-2-3-7(4-8(6)12)13-9-5-10(16)15-11(17)14-9/h2-5H,1H3,(H3,13,14,15,16,17)
InChIKeyAGODMOHWZKRIGR-UHFFFAOYSA-N
XLogP1.77
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-methylanilino)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3-chloro-4-methylanilino)-1H-pyrimidine-2,4-dione (CID 775022) is 6-(3-chloro-4-methylanilino)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-chloro-4-methylanilino)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-chloro-4-methylanilino)-1H-pyrimidine-2,4-dione is Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1Cl.
What is the InChIKey of 6-(3-chloro-4-methylanilino)-1H-pyrimidine-2,4-dione?
The InChIKey is AGODMOHWZKRIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-6-2-3-7(4-8(6)12)13-9-5-10(16)15-11(17)14-9/h2-5H,1H3,(H3,13,14,15,16,17).
What are the key properties of 6-(3-chloro-4-methylanilino)-1H-pyrimidine-2,4-dione?
6-(3-chloro-4-methylanilino)-1H-pyrimidine-2,4-dione has a molecular weight of 251.67 g/mol, XLogP of 1.77, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-methylanilino)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 775022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).