(E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide

C16H16ClN3O3 — CID 42153438

IUPAC(E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)NCc2ccc(Cl)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C16H16ClN3O3/c1-19-10-12(15(22)20(2)16(19)23)5-8-14(21)18-9-11-3-6-13(17)7-4-11/h3-8,10H,9H2,1-2H3,(H,18,21)/b8-5+
InChIKeyJBXRYUBDHZYJKV-VMPITWQZSA-N
MW333.78 g/mol
LogP1.07
Rot. Bonds4

About (E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide

(E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide (PubChem CID 42153438) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is (E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
PubChem CID42153438
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name(E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)NCc2ccc(Cl)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C16H16ClN3O3/c1-19-10-12(15(22)20(2)16(19)23)5-8-14(21)18-9-11-3-6-13(17)7-4-11/h3-8,10H,9H2,1-2H3,(H,18,21)/b8-5+
InChIKeyJBXRYUBDHZYJKV-VMPITWQZSA-N
XLogP1.07
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 46531858
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)prop-2-enamide
CID 17491136
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 33262160
(E)-N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 52711627
4-(carbamoylamino)-N-[(Z)-4-[[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]amino]but-2-enyl]butanamide
CID 167888960
3-[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 70046129
(E)-N-[2-(diethylamino)-3-phenylpropyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 134063104
3-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 896013
(E)-3-(4-aminophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 84555657
(E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide
CID 63529144
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 887747

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide (CID 42153438) is (E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide is Cn1cc(/C=C/C(=O)NCc2ccc(Cl)cc2)c(=O)n(C)c1=O.
What is the InChIKey of (E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The InChIKey is JBXRYUBDHZYJKV-VMPITWQZSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-19-10-12(15(22)20(2)16(19)23)5-8-14(21)18-9-11-3-6-13(17)7-4-11/h3-8,10H,9H2,1-2H3,(H,18,21)/b8-5+.
What are the key properties of (E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
(E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide has a molecular weight of 333.78 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 42153438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).