2-anilino-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

C18H12ClF3N4O — CID 109313456

IUPAC2-anilino-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccnc(Nc2ccccc2)n1
InChIInChI=1S/C18H12ClF3N4O/c19-13-7-6-11(18(20,21)22)10-15(13)25-16(27)14-8-9-23-17(26-14)24-12-4-2-1-3-5-12/h1-10H,(H,25,27)(H,23,24,26)
InChIKeyCHACJNBMDYZWNI-UHFFFAOYSA-N
MW392.77 g/mol
LogP5.14
Rot. Bonds4

About 2-anilino-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

2-anilino-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (PubChem CID 109313456) has the molecular formula C18H12ClF3N4O and a molecular weight of 392.77 g/mol. Its IUPAC name is 2-anilino-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-anilino-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
PubChem CID109313456
Molecular FormulaC18H12ClF3N4O
Molecular Weight392.77 g/mol
Exact Mass392.07
IUPAC Name2-anilino-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccnc(Nc2ccccc2)n1
InChIInChI=1S/C18H12ClF3N4O/c19-13-7-6-11(18(20,21)22)10-15(13)25-16(27)14-8-9-23-17(26-14)24-12-4-2-1-3-5-12/h1-10H,(H,25,27)(H,23,24,26)
InChIKeyCHACJNBMDYZWNI-UHFFFAOYSA-N
XLogP5.14
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.77
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-anilino-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109313447
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109311806
N-(2-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-4-carboxamide
CID 109316799
4-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 132587573
2-(2-ethylanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109315551
2-anilino-N-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide
CID 134543214
N-(4-tert-butylphenyl)-2-(2-chloroanilino)pyrimidine-4-carboxamide
CID 109316409
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109300470
2-(4-acetamidoanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313556
N-(2-chlorophenyl)-2-(2-fluoroanilino)pyrimidine-4-carboxamide
CID 109316435
2-anilino-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109313397
2-(2-chloroanilino)-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 109316502

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-anilino-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (CID 109313456) is 2-anilino-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-anilino-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-anilino-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccnc(Nc2ccccc2)n1.
What is the InChIKey of 2-anilino-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is CHACJNBMDYZWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O/c19-13-7-6-11(18(20,21)22)10-15(13)25-16(27)14-8-9-23-17(26-14)24-12-4-2-1-3-5-12/h1-10H,(H,25,27)(H,23,24,26).
What are the key properties of 2-anilino-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
2-anilino-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 392.77 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109313456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).