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

C23H24N4O5S — CID 3683580

IUPACpropan-2-yl 3,4-dimethyl-6-[4-[(4-nitrobenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)NC(=S)N1C
InChIInChI=1S/C23H24N4O5S/c1-13(2)32-22(29)19-14(3)26(4)23(33)25-20(19)15-5-9-17(10-6-15)24-21(28)16-7-11-18(12-8-16)27(30)31/h5-13,20H,1-4H3,(H,24,28)(H,25,33)
InChIKeyQIIHBLPGNUKKND-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.93
Rot. Bonds6

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

propan-2-yl 3,4-dimethyl-6-[4-[(4-nitrobenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3683580) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is propan-2-yl 3,4-dimethyl-6-[4-[(4-nitrobenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3,4-dimethyl-6-[4-[(4-nitrobenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3683580
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Namepropan-2-yl 3,4-dimethyl-6-[4-[(4-nitrobenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)NC(=S)N1C
InChIInChI=1S/C23H24N4O5S/c1-13(2)32-22(29)19-14(3)26(4)23(33)25-20(19)15-5-9-17(10-6-15)24-21(28)16-7-11-18(12-8-16)27(30)31/h5-13,20H,1-4H3,(H,24,28)(H,25,33)
InChIKeyQIIHBLPGNUKKND-UHFFFAOYSA-N
XLogP3.93
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

propan-2-yl 6-[4-[(4-butoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4282288
propan-2-yl 6-[4-(cyclopentanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42663287
propan-2-yl 6-[4-(cyclohexanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 5203512
propan-2-yl 3-cyclopropyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 18092969
propan-2-yl 3,4-dimethyl-6-[4-(naphthalene-1-carbonylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4291468
propan-2-yl 6-[4-(decanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42663292
propan-2-yl 3,4-dimethyl-6-[4-(nonanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42663294
methyl (6R)-3,4-dimethyl-6-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92517985
6-(4-chlorophenyl)-3,4-dimethyl-N-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 18278466
ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 812811
2-methylpropyl 6-[4-(cyclobutanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3882194
propan-2-yl 3-butyl-4-methyl-6-[3-[(4-nitrophenyl)carbamoylamino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42660275

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3,4-dimethyl-6-[4-[(4-nitrobenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 3,4-dimethyl-6-[4-[(4-nitrobenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 3683580) is propan-2-yl 3,4-dimethyl-6-[4-[(4-nitrobenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 3,4-dimethyl-6-[4-[(4-nitrobenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 3,4-dimethyl-6-[4-[(4-nitrobenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)NC(=S)N1C.
What is the InChIKey of propan-2-yl 3,4-dimethyl-6-[4-[(4-nitrobenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is QIIHBLPGNUKKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-13(2)32-22(29)19-14(3)26(4)23(33)25-20(19)15-5-9-17(10-6-15)24-21(28)16-7-11-18(12-8-16)27(30)31/h5-13,20H,1-4H3,(H,24,28)(H,25,33).
What are the key properties of propan-2-yl 3,4-dimethyl-6-[4-[(4-nitrobenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
propan-2-yl 3,4-dimethyl-6-[4-[(4-nitrobenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 468.54 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3,4-dimethyl-6-[4-[(4-nitrobenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3683580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).