6-(3-chloro-5-methylbenzoyl)-1-[(2,6-difluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione

C21H18ClF2N3O3 — CID 59184867

IUPAC6-(3-chloro-5-methylbenzoyl)-1-[(2,6-difluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
SMILESCc1cc(Cl)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(F)nc(F)c2)c1
InChIInChI=1S/C21H18ClF2N3O3/c1-10(2)17-18(19(28)13-4-11(3)5-14(22)8-13)27(21(30)26-20(17)29)9-12-6-15(23)25-16(24)7-12/h4-8,10H,9H2,1-3H3,(H,26,29,30)
InChIKeyCVZNEBIFDUSESP-UHFFFAOYSA-N
MW433.84 g/mol
LogP3.57
Rot. Bonds5

About 6-(3-chloro-5-methylbenzoyl)-1-[(2,6-difluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione

6-(3-chloro-5-methylbenzoyl)-1-[(2,6-difluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 59184867) has the molecular formula C21H18ClF2N3O3 and a molecular weight of 433.84 g/mol. Its IUPAC name is 6-(3-chloro-5-methylbenzoyl)-1-[(2,6-difluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-chloro-5-methylbenzoyl)-1-[(2,6-difluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID59184867
Molecular FormulaC21H18ClF2N3O3
Molecular Weight433.84 g/mol
Exact Mass433.10
IUPAC Name6-(3-chloro-5-methylbenzoyl)-1-[(2,6-difluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
SMILESCc1cc(Cl)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(F)nc(F)c2)c1
InChIInChI=1S/C21H18ClF2N3O3/c1-10(2)17-18(19(28)13-4-11(3)5-14(22)8-13)27(21(30)26-20(17)29)9-12-6-15(23)25-16(24)7-12/h4-8,10H,9H2,1-3H3,(H,26,29,30)
InChIKeyCVZNEBIFDUSESP-UHFFFAOYSA-N
XLogP3.57
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.84
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-5-methylbenzoyl)-1-[(2,6-difluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 6-(3-chloro-5-methylbenzoyl)-1-[(2,6-difluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione (CID 59184867) is 6-(3-chloro-5-methylbenzoyl)-1-[(2,6-difluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-chloro-5-methylbenzoyl)-1-[(2,6-difluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 6-(3-chloro-5-methylbenzoyl)-1-[(2,6-difluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione is Cc1cc(Cl)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(F)nc(F)c2)c1.
What is the InChIKey of 6-(3-chloro-5-methylbenzoyl)-1-[(2,6-difluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is CVZNEBIFDUSESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O3/c1-10(2)17-18(19(28)13-4-11(3)5-14(22)8-13)27(21(30)26-20(17)29)9-12-6-15(23)25-16(24)7-12/h4-8,10H,9H2,1-3H3,(H,26,29,30).
What are the key properties of 6-(3-chloro-5-methylbenzoyl)-1-[(2,6-difluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione?
6-(3-chloro-5-methylbenzoyl)-1-[(2,6-difluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 433.84 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-5-methylbenzoyl)-1-[(2,6-difluoro-4-pyridinyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 59184867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).