[6-(4-chloro-3-nitrophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone

C23H23ClN4O4S — CID 46802476

IUPAC[6-(4-chloro-3-nitrophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCC1=C(C(=O)N2CCOCC2)C(c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1c1cccc(C)c1
InChIInChI=1S/C23H23ClN4O4S/c1-14-4-3-5-17(12-14)27-15(2)20(22(29)26-8-10-32-11-9-26)21(25-23(27)33)16-6-7-18(24)19(13-16)28(30)31/h3-7,12-13,21H,8-11H2,1-2H3,(H,25,33)
InChIKeyCZFCKHWMCGKBDC-UHFFFAOYSA-N
MW486.98 g/mol
LogP4.13
Rot. Bonds4

About [6-(4-chloro-3-nitrophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone

[6-(4-chloro-3-nitrophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 46802476) has the molecular formula C23H23ClN4O4S and a molecular weight of 486.98 g/mol. Its IUPAC name is [6-(4-chloro-3-nitrophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-(4-chloro-3-nitrophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
PubChem CID46802476
Molecular FormulaC23H23ClN4O4S
Molecular Weight486.98 g/mol
Exact Mass486.11
IUPAC Name[6-(4-chloro-3-nitrophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCC1=C(C(=O)N2CCOCC2)C(c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1c1cccc(C)c1
InChIInChI=1S/C23H23ClN4O4S/c1-14-4-3-5-17(12-14)27-15(2)20(22(29)26-8-10-32-11-9-26)21(25-23(27)33)16-6-7-18(24)19(13-16)28(30)31/h3-7,12-13,21H,8-11H2,1-2H3,(H,25,33)
InChIKeyCZFCKHWMCGKBDC-UHFFFAOYSA-N
XLogP4.13
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

6-(4-chloro-3-nitrophenyl)-N,N,4-trimethyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42994798
methyl 4-[4-methyl-3-(3-methylphenyl)-5-(morpholine-4-carbonyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
CID 42994807
[4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46802576
[6-(3-chlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 42992764
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 3980140
(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
[6-(4-bromothiophen-2-yl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46627978
[6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 42994850
methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650119
ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650094
[(6R)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 2382508
(6S)-6-(4-chloro-3-nitrophenyl)-N,N,3,4-tetramethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 29354515

Frequently Asked Questions

What is the IUPAC name of [6-(4-chloro-3-nitrophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [6-(4-chloro-3-nitrophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone (CID 46802476) is [6-(4-chloro-3-nitrophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-(4-chloro-3-nitrophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-(4-chloro-3-nitrophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone is CC1=C(C(=O)N2CCOCC2)C(c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1c1cccc(C)c1.
What is the InChIKey of [6-(4-chloro-3-nitrophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is CZFCKHWMCGKBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4S/c1-14-4-3-5-17(12-14)27-15(2)20(22(29)26-8-10-32-11-9-26)21(25-23(27)33)16-6-7-18(24)19(13-16)28(30)31/h3-7,12-13,21H,8-11H2,1-2H3,(H,25,33).
What are the key properties of [6-(4-chloro-3-nitrophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone?
[6-(4-chloro-3-nitrophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 486.98 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chloro-3-nitrophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 46802476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).