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

C19H25BrN4O3S — CID 31287122

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

(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(5-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide (PubChem CID 31287122) has the molecular formula C19H25BrN4O3S and a molecular weight of 469.41 g/mol. Its IUPAC name is (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(5-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(5-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide
• PubChem CID: 31287122
• Molecular Formula: C19H25BrN4O3S
• Molecular Weight: 469.41 g/mol
• Exact Mass: 468.08
• IUPAC Name: (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(5-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide
• SMILES: CC(C)CN(C(=O)/C=C/c1ccc(Br)s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H25BrN4O3S/c1-11(2)9-23(15(25)8-6-13-5-7-14(20)28-13)16-17(21)24(10-12(3)4)19(27)22-18(16)26/h5-8,11-12H,9-10,21H2,1-4H3,(H,22,26,27)/b8-6+
• InChIKey: IQLDVXDUBCRAQC-SOFGYWHQSA-N
• XLogP: 3.30
• TPSA: 101.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.41
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(5-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide?

The IUPAC name of (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(5-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide (CID 31287122) is (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(5-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(5-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide?

The canonical SMILES for (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(5-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide is CC(C)CN(C(=O)/C=C/c1ccc(Br)s1)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]-3-(5-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide?

The InChIKey is IQLDVXDUBCRAQC-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H25BrN4O3S/c1-11(2)9-23(15(25)8-6-13-5-7-14(20)28-13)16-17(21)24(10-12(3)4)19(27)22-18(16)26/h5-8,11-12H,9-10,21H2,1-4H3,(H,22,26,27)/b8-6+.

What are the key properties of (E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(5-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide?

(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(5-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide has a molecular weight of 469.41 g/mol, XLogP of 3.30, 7 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-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(5-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 31287122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).