N-[4-chloro-1-methyl-2,6-dioxo-3-(3-phenylprop-2-ynyl)pyrimidin-5-yl]-N-methylprop-2-enamide

C18H16ClN3O3 — CID 174324067

IUPACN-[4-chloro-1-methyl-2,6-dioxo-3-(3-phenylprop-2-ynyl)pyrimidin-5-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1c(Cl)n(CC#Cc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C18H16ClN3O3/c1-4-14(23)20(2)15-16(19)22(18(25)21(3)17(15)24)12-8-11-13-9-6-5-7-10-13/h4-7,9-10H,1,12H2,2-3H3
InChIKeyUGYIZIICILMGPN-UHFFFAOYSA-N
MW357.80 g/mol
LogP1.40
Rot. Bonds3

About N-[4-chloro-1-methyl-2,6-dioxo-3-(3-phenylprop-2-ynyl)pyrimidin-5-yl]-N-methylprop-2-enamide

N-[4-chloro-1-methyl-2,6-dioxo-3-(3-phenylprop-2-ynyl)pyrimidin-5-yl]-N-methylprop-2-enamide (PubChem CID 174324067) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is N-[4-chloro-1-methyl-2,6-dioxo-3-(3-phenylprop-2-ynyl)pyrimidin-5-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-chloro-1-methyl-2,6-dioxo-3-(3-phenylprop-2-ynyl)pyrimidin-5-yl]-N-methylprop-2-enamide
PubChem CID174324067
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC NameN-[4-chloro-1-methyl-2,6-dioxo-3-(3-phenylprop-2-ynyl)pyrimidin-5-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1c(Cl)n(CC#Cc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C18H16ClN3O3/c1-4-14(23)20(2)15-16(19)22(18(25)21(3)17(15)24)12-8-11-13-9-6-5-7-10-13/h4-7,9-10H,1,12H2,2-3H3
InChIKeyUGYIZIICILMGPN-UHFFFAOYSA-N
XLogP1.40
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]prop-2-ynamide
CID 174323752
N-[4-chloro-1-methyl-2,6-dioxo-3-[3-(2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]pyrimidin-5-yl]prop-2-enamide
CID 174324092
N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]but-2-ynamide
CID 174323753
1-ethyl-3-(3-phenylprop-2-ynyl)pyrimidine-2,4-dione
CID 63811071
N-[6-chloro-1-[3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide
CID 174324305
3-benzyl-1-methyl-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 22509098
N-[4-[3-[6-chloro-3-methyl-5-[3-(4-methylphenyl)propanoylamino]-2,4-dioxopyrimidin-1-yl]prop-1-ynyl]phenyl]cyclohexanecarboxamide
CID 174323900
N-[3-[3-[8-(2-hydroxyethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]phenyl]prop-2-enamide
CID 146283065
1-[2-chloro-1-(4-phenylbut-3-ynyl)indol-3-yl]ethanone
CID 53386957
N-[6-chloro-1-[3-(2-chloroquinolin-6-yl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide
CID 174324224
N-[4-[3-(3-hydroxyphenyl)prop-2-ynylamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]prop-2-enamide
CID 174324078
2-(3-phenylprop-2-ynyl)isoindole-1,3-dione
CID 808056

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-methyl-2,6-dioxo-3-(3-phenylprop-2-ynyl)pyrimidin-5-yl]-N-methylprop-2-enamide?
The IUPAC name of N-[4-chloro-1-methyl-2,6-dioxo-3-(3-phenylprop-2-ynyl)pyrimidin-5-yl]-N-methylprop-2-enamide (CID 174324067) is N-[4-chloro-1-methyl-2,6-dioxo-3-(3-phenylprop-2-ynyl)pyrimidin-5-yl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[4-chloro-1-methyl-2,6-dioxo-3-(3-phenylprop-2-ynyl)pyrimidin-5-yl]-N-methylprop-2-enamide?
The canonical SMILES for N-[4-chloro-1-methyl-2,6-dioxo-3-(3-phenylprop-2-ynyl)pyrimidin-5-yl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1c(Cl)n(CC#Cc2ccccc2)c(=O)n(C)c1=O.
What is the InChIKey of N-[4-chloro-1-methyl-2,6-dioxo-3-(3-phenylprop-2-ynyl)pyrimidin-5-yl]-N-methylprop-2-enamide?
The InChIKey is UGYIZIICILMGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-4-14(23)20(2)15-16(19)22(18(25)21(3)17(15)24)12-8-11-13-9-6-5-7-10-13/h4-7,9-10H,1,12H2,2-3H3.
What are the key properties of N-[4-chloro-1-methyl-2,6-dioxo-3-(3-phenylprop-2-ynyl)pyrimidin-5-yl]-N-methylprop-2-enamide?
N-[4-chloro-1-methyl-2,6-dioxo-3-(3-phenylprop-2-ynyl)pyrimidin-5-yl]-N-methylprop-2-enamide has a molecular weight of 357.80 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-methyl-2,6-dioxo-3-(3-phenylprop-2-ynyl)pyrimidin-5-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 174324067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).