(4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C21H22ClN3O2S — CID 8872254

About (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 8872254) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 8872254
• Molecular Formula: C21H22ClN3O2S
• Molecular Weight: 415.95 g/mol
• Exact Mass: 415.11
• IUPAC Name: (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)N(C)C)[C@H](c2ccc(OCc3ccc(Cl)cc3)cc2)NC(=S)N1
• InChI: InChI=1S/C21H22ClN3O2S/c1-13-18(20(26)25(2)3)19(24-21(28)23-13)15-6-10-17(11-7-15)27-12-14-4-8-16(22)9-5-14/h4-11,19H,12H2,1-3H3,(H2,23,24,28)/t19-/m0/s1
• InChIKey: HXMTWZMAPKSCCE-IBGZPJMESA-N
• XLogP: 3.80
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.95
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The IUPAC name of (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 8872254) is (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The canonical SMILES for (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)N(C)C)[C@H](c2ccc(OCc3ccc(Cl)cc3)cc2)NC(=S)N1.

What is the InChIKey of (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The InChIKey is HXMTWZMAPKSCCE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-13-18(20(26)25(2)3)19(24-21(28)23-13)15-6-10-17(11-7-15)27-12-14-4-8-16(22)9-5-14/h4-11,19H,12H2,1-3H3,(H2,23,24,28)/t19-/m0/s1.

What are the key properties of (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

(4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 415.95 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 8872254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).