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

C23H21N3O2S — CID 1111515

IUPAC(4R)-N-(4-methoxyphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2cccc3ccccc23)cc1
InChIInChI=1S/C23H21N3O2S/c1-14-20(22(27)25-16-10-12-17(28-2)13-11-16)21(26-23(29)24-14)19-9-5-7-15-6-3-4-8-18(15)19/h3-13,21H,1-2H3,(H,25,27)(H2,24,26,29)/t21-/m1/s1
InChIKeyAQGMEBVWPRAMKF-OAQYLSRUSA-N
MW403.51 g/mol
LogP4.28
Rot. Bonds4

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

(4R)-N-(4-methoxyphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1111515) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is (4R)-N-(4-methoxyphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-(4-methoxyphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID1111515
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name(4R)-N-(4-methoxyphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2cccc3ccccc23)cc1
InChIInChI=1S/C23H21N3O2S/c1-14-20(22(27)25-16-10-12-17(28-2)13-11-16)21(26-23(29)24-14)19-9-5-7-15-6-3-4-8-18(15)19/h3-13,21H,1-2H3,(H,25,27)(H2,24,26,29)/t21-/m1/s1
InChIKeyAQGMEBVWPRAMKF-OAQYLSRUSA-N
XLogP4.28
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866779
(4S)-4-(2-methoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989830
4-(2-methoxynaphthalen-1-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3108016
4-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866744
4-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4303463
(4S)-4-(3-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111546
4-(3-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866257
4-(3-chlorophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2879759
(4S)-N-(2,5-dimethylphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7460603
(4S)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111554
4-(2,5-dimethoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2851182
methyl 2-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
CID 24502522

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(4-methoxyphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-N-(4-methoxyphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1111515) is (4R)-N-(4-methoxyphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-N-(4-methoxyphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-N-(4-methoxyphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2cccc3ccccc23)cc1.
What is the InChIKey of (4R)-N-(4-methoxyphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is AQGMEBVWPRAMKF-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-14-20(22(27)25-16-10-12-17(28-2)13-11-16)21(26-23(29)24-14)19-9-5-7-15-6-3-4-8-18(15)19/h3-13,21H,1-2H3,(H,25,27)(H2,24,26,29)/t21-/m1/s1.
What are the key properties of (4R)-N-(4-methoxyphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-N-(4-methoxyphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 403.51 g/mol, XLogP of 4.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(4-methoxyphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1111515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).