2-amino-4-methyl-1H-pyrimidin-6-one;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)cyclopropane-1-carboxamide

C32H31ClN6O8 — CID 157167789

About 2-amino-4-methyl-1H-pyrimidin-6-one;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)cyclopropane-1-carboxamide

2-amino-4-methyl-1H-pyrimidin-6-one;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)cyclopropane-1-carboxamide (PubChem CID 157167789) has the molecular formula C32H31ClN6O8 and a molecular weight of 663.09 g/mol. Its IUPAC name is 2-amino-4-methyl-1H-pyrimidin-6-one;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-amino-4-methyl-1H-pyrimidin-6-one;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)cyclopropane-1-carboxamide
• PubChem CID: 157167789
• Molecular Formula: C32H31ClN6O8
• Molecular Weight: 663.09 g/mol
• Exact Mass: 662.19
• IUPAC Name: 2-amino-4-methyl-1H-pyrimidin-6-one;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)cyclopropane-1-carboxamide
• SMILES: Cc1cc(=O)[nH]c(N)n1.Cc1cc(=O)[nH]c(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)n1.O=C(Cl)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C16H15N3O4.C11H9ClO3.C5H7N3O/c1-9-6-13(20)18-15(17-9)19-14(21)16(4-5-16)10-2-3-11-12(7-10)23-8-22-11;12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8;1-3-2-4(9)8-5(6)7-3/h2-3,6-7H,4-5,8H2,1H3,(H2,17,18,19,20,21);1-2,5H,3-4,6H2;2H,1H3,(H3,6,7,8,9)
• InChIKey: ANCRFPVWGVMREB-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 200.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.09
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-1H-pyrimidin-6-one;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)cyclopropane-1-carboxamide?

The IUPAC name of 2-amino-4-methyl-1H-pyrimidin-6-one;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)cyclopropane-1-carboxamide (CID 157167789) is 2-amino-4-methyl-1H-pyrimidin-6-one;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for 2-amino-4-methyl-1H-pyrimidin-6-one;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)cyclopropane-1-carboxamide?

The canonical SMILES for 2-amino-4-methyl-1H-pyrimidin-6-one;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)cyclopropane-1-carboxamide is Cc1cc(=O)[nH]c(N)n1.Cc1cc(=O)[nH]c(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)n1.O=C(Cl)C1(c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 2-amino-4-methyl-1H-pyrimidin-6-one;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)cyclopropane-1-carboxamide?

The InChIKey is ANCRFPVWGVMREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4.C11H9ClO3.C5H7N3O/c1-9-6-13(20)18-15(17-9)19-14(21)16(4-5-16)10-2-3-11-12(7-10)23-8-22-11;12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8;1-3-2-4(9)8-5(6)7-3/h2-3,6-7H,4-5,8H2,1H3,(H2,17,18,19,20,21);1-2,5H,3-4,6H2;2H,1H3,(H3,6,7,8,9).

What are the key properties of 2-amino-4-methyl-1H-pyrimidin-6-one;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)cyclopropane-1-carboxamide?

2-amino-4-methyl-1H-pyrimidin-6-one;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)cyclopropane-1-carboxamide has a molecular weight of 663.09 g/mol, XLogP of 3.35, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-methyl-1H-pyrimidin-6-one;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 157167789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).