propan-2-yl 3,4-dimethyl-6-[4-(naphthalene-1-carbonylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C27H27N3O3S — CID 4291468

About propan-2-yl 3,4-dimethyl-6-[4-(naphthalene-1-carbonylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

propan-2-yl 3,4-dimethyl-6-[4-(naphthalene-1-carbonylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4291468) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is propan-2-yl 3,4-dimethyl-6-[4-(naphthalene-1-carbonylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3,4-dimethyl-6-[4-(naphthalene-1-carbonylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 4291468
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: propan-2-yl 3,4-dimethyl-6-[4-(naphthalene-1-carbonylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2ccc(NC(=O)c3cccc4ccccc34)cc2)NC(=S)N1C
• InChI: InChI=1S/C27H27N3O3S/c1-16(2)33-26(32)23-17(3)30(4)27(34)29-24(23)19-12-14-20(15-13-19)28-25(31)22-11-7-9-18-8-5-6-10-21(18)22/h5-16,24H,1-4H3,(H,28,31)(H,29,34)
• InChIKey: DYKSNGSWRGRHDH-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3,4-dimethyl-6-[4-(naphthalene-1-carbonylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 3,4-dimethyl-6-[4-(naphthalene-1-carbonylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 4291468) is propan-2-yl 3,4-dimethyl-6-[4-(naphthalene-1-carbonylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 3,4-dimethyl-6-[4-(naphthalene-1-carbonylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 3,4-dimethyl-6-[4-(naphthalene-1-carbonylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(NC(=O)c3cccc4ccccc34)cc2)NC(=S)N1C.

What is the InChIKey of propan-2-yl 3,4-dimethyl-6-[4-(naphthalene-1-carbonylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is DYKSNGSWRGRHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-16(2)33-26(32)23-17(3)30(4)27(34)29-24(23)19-12-14-20(15-13-19)28-25(31)22-11-7-9-18-8-5-6-10-21(18)22/h5-16,24H,1-4H3,(H,28,31)(H,29,34).

What are the key properties of propan-2-yl 3,4-dimethyl-6-[4-(naphthalene-1-carbonylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

propan-2-yl 3,4-dimethyl-6-[4-(naphthalene-1-carbonylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 473.60 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3,4-dimethyl-6-[4-(naphthalene-1-carbonylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4291468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).