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

C25H23N3OS — CID 1356892

IUPAC(4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)c2)[C@@H](c2ccc3c4c(cccc24)CC3)NC(=S)N1
InChIInChI=1S/C25H23N3OS/c1-14-5-3-7-18(13-14)27-24(29)21-15(2)26-25(30)28-23(21)20-12-11-17-10-9-16-6-4-8-19(20)22(16)17/h3-8,11-13,23H,9-10H2,1-2H3,(H,27,29)(H2,26,28,30)/t23-/m1/s1
InChIKeyMTBHGJZUPCRGBN-HSZRJFAPSA-N
MW413.55 g/mol
LogP4.68
Rot. Bonds3

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

(4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1356892) 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-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID1356892
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC Name(4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)c2)[C@@H](c2ccc3c4c(cccc24)CC3)NC(=S)N1
InChIInChI=1S/C25H23N3OS/c1-14-5-3-7-18(13-14)27-24(29)21-15(2)26-25(30)28-23(21)20-12-11-17-10-9-16-6-4-8-19(20)22(16)17/h3-8,11-13,23H,9-10H2,1-2H3,(H,27,29)(H2,26,28,30)/t23-/m1/s1
InChIKeyMTBHGJZUPCRGBN-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'}

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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-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1049705
6-methyl-N-(3-methylphenyl)-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2853259
4-(5-bromo-2-hydroxyphenyl)-6-methyl-N-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2849587
(4S)-4-(4-bromophenyl)-6-methyl-N-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1049712
ethyl (4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1097702
(4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1369359
(4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1369356
4-(2-chlorophenyl)-N-(3-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2874495
N-(3-chlorophenyl)-6-methyl-4-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2920366
(4S)-N-(2,5-dimethylphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7460603

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1356892) is (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(3-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-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2)[C@@H](c2ccc3c4c(cccc24)CC3)NC(=S)N1.
What is the InChIKey of (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is MTBHGJZUPCRGBN-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H23N3OS/c1-14-5-3-7-18(13-14)27-24(29)21-15(2)26-25(30)28-23(21)20-12-11-17-10-9-16-6-4-8-19(20)22(16)17/h3-8,11-13,23H,9-10H2,1-2H3,(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-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(3-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-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1356892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).