N-(3-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-5-carboxamide

C17H11Cl3N4O — CID 109268746

IUPACN-(3-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-5-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1cnc(Nc2ccc(Cl)c(Cl)c2)nc1
InChIInChI=1S/C17H11Cl3N4O/c18-11-2-1-3-12(6-11)23-16(25)10-8-21-17(22-9-10)24-13-4-5-14(19)15(20)7-13/h1-9H,(H,23,25)(H,21,22,24)
InChIKeyROJQAVFKZCYWEZ-UHFFFAOYSA-N
MW393.66 g/mol
LogP5.43
Rot. Bonds4

About N-(3-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-5-carboxamide

N-(3-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-5-carboxamide (PubChem CID 109268746) has the molecular formula C17H11Cl3N4O and a molecular weight of 393.66 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-5-carboxamide
PubChem CID109268746
Molecular FormulaC17H11Cl3N4O
Molecular Weight393.66 g/mol
Exact Mass392.00
IUPAC NameN-(3-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-5-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1cnc(Nc2ccc(Cl)c(Cl)c2)nc1
InChIInChI=1S/C17H11Cl3N4O/c18-11-2-1-3-12(6-11)23-16(25)10-8-21-17(22-9-10)24-13-4-5-14(19)15(20)7-13/h1-9H,(H,23,25)(H,21,22,24)
InChIKeyROJQAVFKZCYWEZ-UHFFFAOYSA-N
XLogP5.43
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.66
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloroanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide
CID 109268705
2-(3-acetamidoanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide
CID 109268731
2-(3-chloroanilino)-N-(4-chlorophenyl)pyrimidine-5-carboxamide
CID 109268761
2-(3-chloroanilino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109268814
2-(4-chloroanilino)-N-(3,4-dichlorophenyl)pyrimidine-5-carboxamide
CID 109268910
N-(3-acetylphenyl)-2-(3-chloroanilino)pyrimidine-5-carboxamide
CID 109268784
N-(3-chlorophenyl)-2-(2,6-dichloroanilino)pyrimidine-5-carboxamide
CID 109268750
2-(3,4-dichloroanilino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109270604
2-(4-tert-butylanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide
CID 109268292
2-(3-chloro-4-fluoroanilino)-N-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 109269249
2-(3-chloroanilino)-N-(2,6-dimethylphenyl)pyrimidine-5-carboxamide
CID 109267000
N-(3-chloro-4-methylphenyl)-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 109265603

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-5-carboxamide (CID 109268746) is N-(3-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-5-carboxamide is O=C(Nc1cccc(Cl)c1)c1cnc(Nc2ccc(Cl)c(Cl)c2)nc1.
What is the InChIKey of N-(3-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-5-carboxamide?
The InChIKey is ROJQAVFKZCYWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3N4O/c18-11-2-1-3-12(6-11)23-16(25)10-8-21-17(22-9-10)24-13-4-5-14(19)15(20)7-13/h1-9H,(H,23,25)(H,21,22,24).
What are the key properties of N-(3-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-5-carboxamide?
N-(3-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-5-carboxamide has a molecular weight of 393.66 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109268746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).