(E)-3-(5-chloro-2-methoxyphenyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide

C14H12ClN3O4 — CID 17342181

IUPAC(E)-3-(5-chloro-2-methoxyphenyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)Nc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C14H12ClN3O4/c1-22-11-4-3-9(15)6-8(11)2-5-12(19)17-10-7-16-14(21)18-13(10)20/h2-7H,1H3,(H,17,19)(H2,16,18,20,21)/b5-2+
InChIKeyKIDRBSAJTYFLNG-GORDUTHDSA-N
MW321.72 g/mol
LogP1.38
Rot. Bonds4

About (E)-3-(5-chloro-2-methoxyphenyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide

(E)-3-(5-chloro-2-methoxyphenyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide (PubChem CID 17342181) has the molecular formula C14H12ClN3O4 and a molecular weight of 321.72 g/mol. Its IUPAC name is (E)-3-(5-chloro-2-methoxyphenyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-2-methoxyphenyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
PubChem CID17342181
Molecular FormulaC14H12ClN3O4
Molecular Weight321.72 g/mol
Exact Mass321.05
IUPAC Name(E)-3-(5-chloro-2-methoxyphenyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)Nc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C14H12ClN3O4/c1-22-11-4-3-9(15)6-8(11)2-5-12(19)17-10-7-16-14(21)18-13(10)20/h2-7H,1H3,(H,17,19)(H2,16,18,20,21)/b5-2+
InChIKeyKIDRBSAJTYFLNG-GORDUTHDSA-N
XLogP1.38
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-chloro-2-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 17340973
2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
CID 17296321
3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid
CID 71951631
2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 55874184
(E)-N-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 682471
(E)-3-(5-chloro-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 17172051
3-(5-chloro-2-methoxyphenyl)-N-ethylprop-2-enamide
CID 75268042
(E)-3-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 47300635
N-(5-chloro-2-methoxyphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1421848
(E)-3-(5-chloro-2-methoxyphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 17341111
(E)-N-(3-acetylphenyl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 17171618
(E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide
CID 52696409

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2-methoxyphenyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-2-methoxyphenyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide (CID 17342181) is (E)-3-(5-chloro-2-methoxyphenyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-2-methoxyphenyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-2-methoxyphenyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide is COc1ccc(Cl)cc1/C=C/C(=O)Nc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of (E)-3-(5-chloro-2-methoxyphenyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
The InChIKey is KIDRBSAJTYFLNG-GORDUTHDSA-N. The full InChI is InChI=1S/C14H12ClN3O4/c1-22-11-4-3-9(15)6-8(11)2-5-12(19)17-10-7-16-14(21)18-13(10)20/h2-7H,1H3,(H,17,19)(H2,16,18,20,21)/b5-2+.
What are the key properties of (E)-3-(5-chloro-2-methoxyphenyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
(E)-3-(5-chloro-2-methoxyphenyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide has a molecular weight of 321.72 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2-methoxyphenyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 17342181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).