2-(butan-2-ylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

C16H16ClF3N4O — CID 109297252

IUPAC2-(butan-2-ylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESCCC(C)Nc1nccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C16H16ClF3N4O/c1-3-9(2)22-15-21-7-6-13(24-15)14(25)23-10-4-5-12(17)11(8-10)16(18,19)20/h4-9H,3H2,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyBCHIDWKTWNKKQD-UHFFFAOYSA-N
MW372.78 g/mol
LogP4.61
Rot. Bonds5

About 2-(butan-2-ylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

2-(butan-2-ylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (PubChem CID 109297252) has the molecular formula C16H16ClF3N4O and a molecular weight of 372.78 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(butan-2-ylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
PubChem CID109297252
Molecular FormulaC16H16ClF3N4O
Molecular Weight372.78 g/mol
Exact Mass372.10
IUPAC Name2-(butan-2-ylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESCCC(C)Nc1nccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C16H16ClF3N4O/c1-3-9(2)22-15-21-7-6-13(24-15)14(25)23-10-4-5-12(17)11(8-10)16(18,19)20/h4-9H,3H2,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyBCHIDWKTWNKKQD-UHFFFAOYSA-N
XLogP4.61
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.78
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(butan-2-ylamino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109297217
2-N-butan-2-yl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide
CID 109080291
2-(butan-2-ylamino)-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109297207
2-(butan-2-ylamino)-N-(4-ethoxyphenyl)pyrimidine-4-carboxamide
CID 109297209
2-(butan-2-ylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 60646948
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(2-methylpropyl)pyridine-2,4-dicarboxamide
CID 109079916
5-(butan-2-ylamino)-N-(3,4-dichlorophenyl)pyridine-2-carboxamide
CID 109181756
N-butan-2-yl-2-[4-chloro-3-(trifluoromethyl)anilino]propanamide
CID 43243123
N-(4-bromo-2-methylphenyl)-2-(butan-2-ylamino)pyrimidine-4-carboxamide
CID 109297242
2-(butan-2-ylamino)-6-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109321315
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]urea
CID 24997950
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-fluoropyridine-4-carboxamide
CID 61295455

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(butan-2-ylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (CID 109297252) is 2-(butan-2-ylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(butan-2-ylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(butan-2-ylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is CCC(C)Nc1nccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1.
What is the InChIKey of 2-(butan-2-ylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is BCHIDWKTWNKKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O/c1-3-9(2)22-15-21-7-6-13(24-15)14(25)23-10-4-5-12(17)11(8-10)16(18,19)20/h4-9H,3H2,1-2H3,(H,23,25)(H,21,22,24).
What are the key properties of 2-(butan-2-ylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
2-(butan-2-ylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 372.78 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109297252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).