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

C23H31N3O3S — CID 5203512

IUPACpropan-2-yl 6-[4-(cyclohexanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(NC(=O)C3CCCCC3)cc2)NC(=S)N1C
InChIInChI=1S/C23H31N3O3S/c1-14(2)29-22(28)19-15(3)26(4)23(30)25-20(19)16-10-12-18(13-11-16)24-21(27)17-8-6-5-7-9-17/h10-14,17,20H,5-9H2,1-4H3,(H,24,27)(H,25,30)
InChIKeyDWSZULJJVNSGBI-UHFFFAOYSA-N
MW429.59 g/mol
LogP4.29
Rot. Bonds5

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

propan-2-yl 6-[4-(cyclohexanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 5203512) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is propan-2-yl 6-[4-(cyclohexanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-[4-(cyclohexanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID5203512
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Namepropan-2-yl 6-[4-(cyclohexanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(NC(=O)C3CCCCC3)cc2)NC(=S)N1C
InChIInChI=1S/C23H31N3O3S/c1-14(2)29-22(28)19-15(3)26(4)23(30)25-20(19)16-10-12-18(13-11-16)24-21(27)17-8-6-5-7-9-17/h10-14,17,20H,5-9H2,1-4H3,(H,24,27)(H,25,30)
InChIKeyDWSZULJJVNSGBI-UHFFFAOYSA-N
XLogP4.29
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl 6-[4-(cyclohexanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 6-[4-(cyclopentanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42663287
2-methylpropyl 6-[4-(cyclobutanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3882194
propan-2-yl 3,4-dimethyl-6-[4-[(4-nitrobenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3683580
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
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-[(4-butoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4282288
methyl (6R)-3,4-dimethyl-6-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92517985
2-methylpropyl 6-[4-(cyclopentanecarbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3330443
2-methylpropyl (6S)-3,4-dimethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93101732
2-methylpropyl 6-[4-(dimethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3475189
2-methoxyethyl 6-[4-(cyclohexanecarbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763333

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[4-(cyclohexanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 6-[4-(cyclohexanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 5203512) is propan-2-yl 6-[4-(cyclohexanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 6-[4-(cyclohexanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 6-[4-(cyclohexanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(NC(=O)C3CCCCC3)cc2)NC(=S)N1C.
What is the InChIKey of propan-2-yl 6-[4-(cyclohexanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is DWSZULJJVNSGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-14(2)29-22(28)19-15(3)26(4)23(30)25-20(19)16-10-12-18(13-11-16)24-21(27)17-8-6-5-7-9-17/h10-14,17,20H,5-9H2,1-4H3,(H,24,27)(H,25,30).
What are the key properties of propan-2-yl 6-[4-(cyclohexanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
propan-2-yl 6-[4-(cyclohexanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 429.59 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[4-(cyclohexanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 5203512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).