N-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]prop-2-enamide

C14H12ClN3O — CID 146081623

IUPACN-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2ccc(C)c(Cl)c2)ncn1
InChIInChI=1S/C14H12ClN3O/c1-3-14(19)18-13-7-12(16-8-17-13)10-5-4-9(2)11(15)6-10/h3-8H,1H2,2H3,(H,16,17,18,19)
InChIKeyUDMBFIGOFJGIKF-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.23
Rot. Bonds3

About N-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]prop-2-enamide

N-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]prop-2-enamide (PubChem CID 146081623) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is N-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]prop-2-enamide
PubChem CID146081623
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC NameN-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2ccc(C)c(Cl)c2)ncn1
InChIInChI=1S/C14H12ClN3O/c1-3-14(19)18-13-7-12(16-8-17-13)10-5-4-9(2)11(15)6-10/h3-8H,1H2,2H3,(H,16,17,18,19)
InChIKeyUDMBFIGOFJGIKF-UHFFFAOYSA-N
XLogP3.23
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(3-chloro-4-methylphenyl)pyrimidine-4-carboxylate
CID 67218962
N-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-2,2-dimethylpropanamide
CID 71292603
N-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide
CID 174978109
N-(3-chloro-4-methylphenyl)-3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 46327066
N-(3-chloro-4-methylphenyl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327113
[(1R)-2-[[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
CID 68989169
3-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
CID 174676991
2-[[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-thiophen-3-ylethanol
CID 143851562
N-(5-chloro-2-pyridinyl)prop-2-enamide
CID 43616360
6-(3,4-dichlorophenyl)-N-(6-methyl-3-pyridinyl)pyrimidine-4-carboxamide
CID 67218380
2-(3-chloro-4-methylphenyl)pyrimidine-5-carboxylic acid
CID 24903647
N-(2-chloro-4-phenylphenyl)prop-2-enamide
CID 166408251

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]prop-2-enamide?
The IUPAC name of N-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]prop-2-enamide (CID 146081623) is N-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]prop-2-enamide.
What is the SMILES notation for N-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]prop-2-enamide?
The canonical SMILES for N-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]prop-2-enamide is C=CC(=O)Nc1cc(-c2ccc(C)c(Cl)c2)ncn1.
What is the InChIKey of N-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]prop-2-enamide?
The InChIKey is UDMBFIGOFJGIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c1-3-14(19)18-13-7-12(16-8-17-13)10-5-4-9(2)11(15)6-10/h3-8H,1H2,2H3,(H,16,17,18,19).
What are the key properties of N-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]prop-2-enamide?
N-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]prop-2-enamide has a molecular weight of 273.72 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]prop-2-enamide is sourced from PubChem (CID 146081623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).