(4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C25H23N3OS — CID 1049705

IUPAC(4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2ccc3c4c(cccc24)CC3)NC(=S)N1
InChIInChI=1S/C25H23N3OS/c1-14-6-11-18(12-7-14)27-24(29)21-15(2)26-25(30)28-23(21)20-13-10-17-9-8-16-4-3-5-19(20)22(16)17/h3-7,10-13,23H,8-9H2,1-2H3,(H,27,29)(H2,26,28,30)/t23-/m1/s1
InChIKeyLVSMXEHJYTYORG-HSZRJFAPSA-N
MW413.55 g/mol
LogP4.68
Rot. Bonds3

About (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1049705) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID1049705
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC Name(4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2ccc3c4c(cccc24)CC3)NC(=S)N1
InChIInChI=1S/C25H23N3OS/c1-14-6-11-18(12-7-14)27-24(29)21-15(2)26-25(30)28-23(21)20-13-10-17-9-8-16-4-3-5-19(20)22(16)17/h3-7,10-13,23H,8-9H2,1-2H3,(H,27,29)(H2,26,28,30)/t23-/m1/s1
InChIKeyLVSMXEHJYTYORG-HSZRJFAPSA-N
XLogP4.68
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide 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

(4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1376626
(4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1376625
(4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1356892
ethyl (4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1097702
(4S)-4-(2-fluorophenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111617
(4R)-N-(4-methoxyphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111515
methyl 2-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
CID 24502522
(4R)-4-(3-fluorophenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 26011412
(4S)-4-(4-hydroxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1103283
(4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1369356
(4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1369359
4-(2,5-dimethoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2851182

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1049705) is (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2ccc3c4c(cccc24)CC3)NC(=S)N1.
What is the InChIKey of (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is LVSMXEHJYTYORG-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H23N3OS/c1-14-6-11-18(12-7-14)27-24(29)21-15(2)26-25(30)28-23(21)20-13-10-17-9-8-16-4-3-5-19(20)22(16)17/h3-7,10-13,23H,8-9H2,1-2H3,(H,27,29)(H2,26,28,30)/t23-/m1/s1.
What are the key properties of (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 413.55 g/mol, XLogP of 4.68, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1049705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).