(4R)-N-(3,5-dimethylphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C20H20N4O3S — CID 7477022

IUPAC(4R)-N-(3,5-dimethylphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cc(C)cc(C)c2)[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=S)N1
InChIInChI=1S/C20H20N4O3S/c1-11-8-12(2)10-15(9-11)22-19(25)17-13(3)21-20(28)23-18(17)14-4-6-16(7-5-14)24(26)27/h4-10,18H,1-3H3,(H,22,25)(H2,21,23,28)/t18-/m1/s1
InChIKeyFGCFYNOOLBRNNM-GOSISDBHSA-N
MW396.47 g/mol
LogP3.64
Rot. Bonds4

About (4R)-N-(3,5-dimethylphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4R)-N-(3,5-dimethylphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 7477022) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is (4R)-N-(3,5-dimethylphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-(3,5-dimethylphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID7477022
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name(4R)-N-(3,5-dimethylphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cc(C)cc(C)c2)[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=S)N1
InChIInChI=1S/C20H20N4O3S/c1-11-8-12(2)10-15(9-11)22-19(25)17-13(3)21-20(28)23-18(17)14-4-6-16(7-5-14)24(26)27/h4-10,18H,1-3H3,(H,22,25)(H2,21,23,28)/t18-/m1/s1
InChIKeyFGCFYNOOLBRNNM-GOSISDBHSA-N
XLogP3.64
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2952461
4-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2951730
(4R)-4-[4-(dimethylamino)phenyl]-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7124951
N-(2-chlorophenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 23962984
N-(4-ethoxyphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3123371
6-methyl-N-(2-methylphenyl)-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866516
4-(3-bromophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 16896405
(4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1128026
4-(5-bromo-2-fluorophenyl)-6-methyl-N-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42996690
(4R)-N,N-diethyl-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8652120
4-(3-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42991653
(4S)-4-(4-bromophenyl)-6-methyl-N-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1049712

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(3,5-dimethylphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-N-(3,5-dimethylphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 7477022) is (4R)-N-(3,5-dimethylphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-N-(3,5-dimethylphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-N-(3,5-dimethylphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2cc(C)cc(C)c2)[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=S)N1.
What is the InChIKey of (4R)-N-(3,5-dimethylphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is FGCFYNOOLBRNNM-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-11-8-12(2)10-15(9-11)22-19(25)17-13(3)21-20(28)23-18(17)14-4-6-16(7-5-14)24(26)27/h4-10,18H,1-3H3,(H,22,25)(H2,21,23,28)/t18-/m1/s1.
What are the key properties of (4R)-N-(3,5-dimethylphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-N-(3,5-dimethylphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(3,5-dimethylphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 7477022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).