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

C22H30N4O3 — CID 31492505

IUPAC(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(3-methylphenyl)prop-2-enamide
SMILESCCCCN(C(=O)/C=C/c1cccc(C)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N4O3/c1-5-6-12-25(18(27)11-10-17-9-7-8-16(4)13-17)19-20(23)26(14-15(2)3)22(29)24-21(19)28/h7-11,13,15H,5-6,12,14,23H2,1-4H3,(H,24,28,29)/b11-10+
InChIKeyVWQMOLVVHZYCEI-ZHACJKMWSA-N
MW398.51 g/mol
LogP2.93
Rot. Bonds8

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

(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(3-methylphenyl)prop-2-enamide (PubChem CID 31492505) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(3-methylphenyl)prop-2-enamide
PubChem CID31492505
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(3-methylphenyl)prop-2-enamide
SMILESCCCCN(C(=O)/C=C/c1cccc(C)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N4O3/c1-5-6-12-25(18(27)11-10-17-9-7-8-16(4)13-17)19-20(23)26(14-15(2)3)22(29)24-21(19)28/h7-11,13,15H,5-6,12,14,23H2,1-4H3,(H,24,28,29)/b11-10+
InChIKeyVWQMOLVVHZYCEI-ZHACJKMWSA-N
XLogP2.93
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(3-methylphenyl)prop-2-enamide (CID 31492505) is (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(3-methylphenyl)prop-2-enamide is CCCCN(C(=O)/C=C/c1cccc(C)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(3-methylphenyl)prop-2-enamide?
The InChIKey is VWQMOLVVHZYCEI-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-5-6-12-25(18(27)11-10-17-9-7-8-16(4)13-17)19-20(23)26(14-15(2)3)22(29)24-21(19)28/h7-11,13,15H,5-6,12,14,23H2,1-4H3,(H,24,28,29)/b11-10+.
What are the key properties of (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(3-methylphenyl)prop-2-enamide?
(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(3-methylphenyl)prop-2-enamide has a molecular weight of 398.51 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 31492505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).