(4R)-4-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C29H36N4O5S — CID 99853244

About (4R)-4-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4R)-4-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 99853244) has the molecular formula C29H36N4O5S and a molecular weight of 552.70 g/mol. Its IUPAC name is (4R)-4-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 99853244
• Molecular Formula: C29H36N4O5S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.24
• IUPAC Name: (4R)-4-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2C)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1
• InChI: InChI=1S/C29H36N4O5S/c1-16-7-9-22(17(2)11-16)31-28(35)26-20(5)30-29(39)32-27(26)21-8-10-23(24(12-21)36-6)37-15-25(34)33-13-18(3)38-19(4)14-33/h7-12,18-19,27H,13-15H2,1-6H3,(H,31,35)(H2,30,32,39)/t18-,19-,27+/m0/s1
• InChIKey: VTFUTDJKJJOHSA-RWYJCYHVSA-N
• XLogP: 3.76
• TPSA: 101.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The IUPAC name of (4R)-4-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 99853244) is (4R)-4-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for (4R)-4-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The canonical SMILES for (4R)-4-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2C)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1.

What is the InChIKey of (4R)-4-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The InChIKey is VTFUTDJKJJOHSA-RWYJCYHVSA-N. The full InChI is InChI=1S/C29H36N4O5S/c1-16-7-9-22(17(2)11-16)31-28(35)26-20(5)30-29(39)32-27(26)21-8-10-23(24(12-21)36-6)37-15-25(34)33-13-18(3)38-19(4)14-33/h7-12,18-19,27H,13-15H2,1-6H3,(H,31,35)(H2,30,32,39)/t18-,19-,27+/m0/s1.

What are the key properties of (4R)-4-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

(4R)-4-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 552.70 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 99853244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).