N-[2-chloro-5-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine-2-carboxamide

C12H11ClF3N3O — CID 91902055

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)C1=NCCCN1
InChIInChI=1S/C12H11ClF3N3O/c13-8-3-2-7(12(14,15)16)6-9(8)19-11(20)10-17-4-1-5-18-10/h2-3,6H,1,4-5H2,(H,17,18)(H,19,20)
InChIKeyBPOVAETZZONCII-UHFFFAOYSA-N
MW305.69 g/mol
LogP2.69
Rot. Bonds2

About N-[2-chloro-5-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine-2-carboxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine-2-carboxamide (PubChem CID 91902055) has the molecular formula C12H11ClF3N3O and a molecular weight of 305.69 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine-2-carboxamide
PubChem CID91902055
Molecular FormulaC12H11ClF3N3O
Molecular Weight305.69 g/mol
Exact Mass305.05
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)C1=NCCCN1
InChIInChI=1S/C12H11ClF3N3O/c13-8-3-2-7(12(14,15)16)6-9(8)19-11(20)10-17-4-1-5-18-10/h2-3,6H,1,4-5H2,(H,17,18)(H,19,20)
InChIKeyBPOVAETZZONCII-UHFFFAOYSA-N
XLogP2.69
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.69
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 66464004
4-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 132587573
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,6-difluorobenzamide
CID 17173190
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea
CID 165430468
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(dimethylamino)pyridine-3-carboxamide
CID 110299286
methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 54787072
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(diethylamino)pyridine-3-carboxamide
CID 109238959
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride
CID 165430475
6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 16648796
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 108984030
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(diethylamino)pyridine-4-carboxamide
CID 109174779
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 110682635

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine-2-carboxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine-2-carboxamide (CID 91902055) is N-[2-chloro-5-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine-2-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine-2-carboxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine-2-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1=NCCCN1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine-2-carboxamide?
The InChIKey is BPOVAETZZONCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3O/c13-8-3-2-7(12(14,15)16)6-9(8)19-11(20)10-17-4-1-5-18-10/h2-3,6H,1,4-5H2,(H,17,18)(H,19,20).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine-2-carboxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine-2-carboxamide has a molecular weight of 305.69 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine-2-carboxamide is sourced from PubChem (CID 91902055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).