(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide

C25H27ClN4O4 — CID 31494741

IUPAC(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
SMILESCCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)/C=C/c2cccc(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C25H27ClN4O4/c1-3-4-14-29-23(27)22(24(32)28-25(29)33)30(16-18-9-5-6-11-20(18)34-2)21(31)13-12-17-8-7-10-19(26)15-17/h5-13,15H,3-4,14,16,27H2,1-2H3,(H,28,32,33)/b13-12+
InChIKeyMEDYCCFNUNGYDQ-OUKQBFOZSA-N
MW482.97 g/mol
LogP3.83
Rot. Bonds9

About (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide

(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 31494741) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
PubChem CID31494741
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
SMILESCCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)/C=C/c2cccc(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C25H27ClN4O4/c1-3-4-14-29-23(27)22(24(32)28-25(29)33)30(16-18-9-5-6-11-20(18)34-2)21(31)13-12-17-8-7-10-19(26)15-17/h5-13,15H,3-4,14,16,27H2,1-2H3,(H,28,32,33)/b13-12+
InChIKeyMEDYCCFNUNGYDQ-OUKQBFOZSA-N
XLogP3.83
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-chloro-N-[(2-methoxyphenyl)methyl]benzamide
CID 4828613
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(3-chlorophenyl)prop-2-enamide
CID 29441374
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 26206430
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-fluoro-N-[(2-methoxyphenyl)methyl]benzamide
CID 2683038
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-4-methylbenzamide
CID 4828554
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 26206434
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,3,4,5-tetrafluoro-N-[(2-methoxyphenyl)methyl]benzamide
CID 26206422
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2-methoxyphenyl)-N-propylacetamide
CID 8839015
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 27845680
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 26186042
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclohexyl-N-[(2-methoxyphenyl)methyl]propanamide
CID 42999978
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-4-thiophen-2-ylbutanamide
CID 26206386

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide (CID 31494741) is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide is CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)/C=C/c2cccc(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is MEDYCCFNUNGYDQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-3-4-14-29-23(27)22(24(32)28-25(29)33)30(16-18-9-5-6-11-20(18)34-2)21(31)13-12-17-8-7-10-19(26)15-17/h5-13,15H,3-4,14,16,27H2,1-2H3,(H,28,32,33)/b13-12+.
What are the key properties of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide?
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 482.97 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 31494741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).