(6S)-6-(4-chloro-3-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C22H21ClN4O5S — CID 35883982

About (6S)-6-(4-chloro-3-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

(6S)-6-(4-chloro-3-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 35883982) has the molecular formula C22H21ClN4O5S and a molecular weight of 488.95 g/mol. Its IUPAC name is (6S)-6-(4-chloro-3-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-(4-chloro-3-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
• PubChem CID: 35883982
• Molecular Formula: C22H21ClN4O5S
• Molecular Weight: 488.95 g/mol
• Exact Mass: 488.09
• IUPAC Name: (6S)-6-(4-chloro-3-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)N(C)C)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H21ClN4O5S/c1-12-19(21(28)25(2)3)20(13-4-6-15(23)16(10-13)27(29)30)24-22(33)26(12)14-5-7-17-18(11-14)32-9-8-31-17/h4-7,10-11,20H,8-9H2,1-3H3,(H,24,33)/t20-/m0/s1
• InChIKey: ARTIRNSBEAYKDF-FQEVSTJZSA-N
• XLogP: 3.82
• TPSA: 97.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.95
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-chloro-3-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?

The IUPAC name of (6S)-6-(4-chloro-3-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 35883982) is (6S)-6-(4-chloro-3-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

What is the SMILES notation for (6S)-6-(4-chloro-3-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?

The canonical SMILES for (6S)-6-(4-chloro-3-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)N(C)C)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1c1ccc2c(c1)OCCO2.

What is the InChIKey of (6S)-6-(4-chloro-3-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?

The InChIKey is ARTIRNSBEAYKDF-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21ClN4O5S/c1-12-19(21(28)25(2)3)20(13-4-6-15(23)16(10-13)27(29)30)24-22(33)26(12)14-5-7-17-18(11-14)32-9-8-31-17/h4-7,10-11,20H,8-9H2,1-3H3,(H,24,33)/t20-/m0/s1.

What are the key properties of (6S)-6-(4-chloro-3-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?

(6S)-6-(4-chloro-3-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 488.95 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(4-chloro-3-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 35883982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).