(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

C25H31N5O4S — CID 16595557

About (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 16595557) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 16595557
• Molecular Formula: C25H31N5O4S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.21
• IUPAC Name: (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• SMILES: CCCCN(C(=O)/C=C/c1cccc(OCc2csc(C)n2)c1)c1c(N)n(CCC)c(=O)[nH]c1=O
• InChI: InChI=1S/C25H31N5O4S/c1-4-6-13-29(22-23(26)30(12-5-2)25(33)28-24(22)32)21(31)11-10-18-8-7-9-20(14-18)34-15-19-16-35-17(3)27-19/h7-11,14,16H,4-6,12-13,15,26H2,1-3H3,(H,28,32,33)/b11-10+
• InChIKey: HEWPCVXOLMCGIL-ZHACJKMWSA-N
• XLogP: 3.72
• TPSA: 123.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 16595557) is (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is CCCCN(C(=O)/C=C/c1cccc(OCc2csc(C)n2)c1)c1c(N)n(CCC)c(=O)[nH]c1=O.

What is the InChIKey of (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The InChIKey is HEWPCVXOLMCGIL-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-4-6-13-29(22-23(26)30(12-5-2)25(33)28-24(22)32)21(31)11-10-18-8-7-9-20(14-18)34-15-19-16-35-17(3)27-19/h7-11,14,16H,4-6,12-13,15,26H2,1-3H3,(H,28,32,33)/b11-10+.

What are the key properties of (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 497.62 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 16595557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).