methyl 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate

C17H20N4O3S — CID 135767801

About methyl 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135767801) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is methyl 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
• PubChem CID: 135767801
• Molecular Formula: C17H20N4O3S
• Molecular Weight: 360.44 g/mol
• Exact Mass: 360.13
• IUPAC Name: methyl 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
• SMILES: COC(=O)c1ccc2c(=O)[nH]c(CSC3=NCC(C)(C)CN3)nc2c1
• InChI: InChI=1S/C17H20N4O3S/c1-17(2)8-18-16(19-9-17)25-7-13-20-12-6-10(15(23)24-3)4-5-11(12)14(22)21-13/h4-6H,7-9H2,1-3H3,(H,18,19)(H,20,21,22)
• InChIKey: VIJFTGLWWLCTEE-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 96.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.44
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?

The IUPAC name of methyl 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135767801) is methyl 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate.

What is the SMILES notation for methyl 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?

The canonical SMILES for methyl 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(CSC3=NCC(C)(C)CN3)nc2c1.

What is the InChIKey of methyl 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?

The InChIKey is VIJFTGLWWLCTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-17(2)8-18-16(19-9-17)25-7-13-20-12-6-10(15(23)24-3)4-5-11(12)14(22)21-13/h4-6H,7-9H2,1-3H3,(H,18,19)(H,20,21,22).

What are the key properties of methyl 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?

methyl 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135767801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).