N-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-N-prop-2-enylpyrimidine-4-carboxamide

C17H18ClN3O3 — CID 46996005

IUPACN-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-N-prop-2-enylpyrimidine-4-carboxamide
SMILESC=CCN(Cc1ccccc1Cl)C(=O)c1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C17H18ClN3O3/c1-4-9-21(11-12-7-5-6-8-13(12)18)16(23)14-10-15(22)20(3)17(24)19(14)2/h4-8,10H,1,9,11H2,2-3H3
InChIKeyRVJOCSRTRULOLL-UHFFFAOYSA-N
MW347.80 g/mol
LogP1.57
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-N-prop-2-enylpyrimidine-4-carboxamide

N-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-N-prop-2-enylpyrimidine-4-carboxamide (PubChem CID 46996005) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-N-prop-2-enylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-N-prop-2-enylpyrimidine-4-carboxamide
PubChem CID46996005
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC NameN-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-N-prop-2-enylpyrimidine-4-carboxamide
SMILESC=CCN(Cc1ccccc1Cl)C(=O)c1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C17H18ClN3O3/c1-4-9-21(11-12-7-5-6-8-13(12)18)16(23)14-10-15(22)20(3)17(24)19(14)2/h4-8,10H,1,9,11H2,2-3H3
InChIKeyRVJOCSRTRULOLL-UHFFFAOYSA-N
XLogP1.57
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-N-prop-2-enylpyrimidine-4-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-N-prop-2-enylpyrimidine-4-carboxamide (CID 46996005) is N-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-N-prop-2-enylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-N-prop-2-enylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-N-prop-2-enylpyrimidine-4-carboxamide is C=CCN(Cc1ccccc1Cl)C(=O)c1cc(=O)n(C)c(=O)n1C.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-N-prop-2-enylpyrimidine-4-carboxamide?
The InChIKey is RVJOCSRTRULOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-4-9-21(11-12-7-5-6-8-13(12)18)16(23)14-10-15(22)20(3)17(24)19(14)2/h4-8,10H,1,9,11H2,2-3H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-N-prop-2-enylpyrimidine-4-carboxamide?
N-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-N-prop-2-enylpyrimidine-4-carboxamide has a molecular weight of 347.80 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-N-prop-2-enylpyrimidine-4-carboxamide is sourced from PubChem (CID 46996005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).