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

C24H23N3OS — CID 7460603

IUPAC(4S)-N-(2,5-dimethylphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cc(C)ccc2C)[C@H](c2cccc3ccccc23)NC(=S)N1
InChIInChI=1S/C24H23N3OS/c1-14-11-12-15(2)20(13-14)26-23(28)21-16(3)25-24(29)27-22(21)19-10-6-8-17-7-4-5-9-18(17)19/h4-13,22H,1-3H3,(H,26,28)(H2,25,27,29)/t22-/m0/s1
InChIKeyZKQKNNNIABOYIB-QFIPXVFZSA-N
MW401.54 g/mol
LogP4.89
Rot. Bonds3

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

(4S)-N-(2,5-dimethylphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 7460603) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is (4S)-N-(2,5-dimethylphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-(2,5-dimethylphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID7460603
Molecular FormulaC24H23N3OS
Molecular Weight401.54 g/mol
Exact Mass401.16
IUPAC Name(4S)-N-(2,5-dimethylphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cc(C)ccc2C)[C@H](c2cccc3ccccc23)NC(=S)N1
InChIInChI=1S/C24H23N3OS/c1-14-11-12-15(2)20(13-14)26-23(28)21-16(3)25-24(29)27-22(21)19-10-6-8-17-7-4-5-9-18(17)19/h4-13,22H,1-3H3,(H,26,28)(H2,25,27,29)/t22-/m0/s1
InChIKeyZKQKNNNIABOYIB-QFIPXVFZSA-N
XLogP4.89
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 54.89
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

(4R)-4-(2,3-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40728513
(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7741658
N-(2,4-dimethylphenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 73346187
(4R)-N-(4-methoxyphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111515
4-(3-bromophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2928966
(4S)-4-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7392788
(4R)-4-(2-bromophenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1327986
(4S)-N-(2,5-dimethylphenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40840554
(4R)-4-(4-bromophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42559868
N-(5-chloro-2-methylphenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3134391
(4S)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27479191
N-(5-chloro-2-methylphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3134365

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(2,5-dimethylphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-N-(2,5-dimethylphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 7460603) is (4S)-N-(2,5-dimethylphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-N-(2,5-dimethylphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-N-(2,5-dimethylphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2cc(C)ccc2C)[C@H](c2cccc3ccccc23)NC(=S)N1.
What is the InChIKey of (4S)-N-(2,5-dimethylphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is ZKQKNNNIABOYIB-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23N3OS/c1-14-11-12-15(2)20(13-14)26-23(28)21-16(3)25-24(29)27-22(21)19-10-6-8-17-7-4-5-9-18(17)19/h4-13,22H,1-3H3,(H,26,28)(H2,25,27,29)/t22-/m0/s1.
What are the key properties of (4S)-N-(2,5-dimethylphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-N-(2,5-dimethylphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 401.54 g/mol, XLogP of 4.89, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(2,5-dimethylphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 7460603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).