(4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C19H17ClN4O4S — CID 1128026

IUPAC(4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17ClN4O4S/c1-10-16(18(25)22-14-9-12(20)5-8-15(14)28-2)17(23-19(29)21-10)11-3-6-13(7-4-11)24(26)27/h3-9,17H,1-2H3,(H,22,25)(H2,21,23,29)/t17-/m0/s1
InChIKeyPPSKIPONRKPQHV-KRWDZBQOSA-N
MW432.89 g/mol
LogP3.69
Rot. Bonds5

About (4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1128026) has the molecular formula C19H17ClN4O4S and a molecular weight of 432.89 g/mol. Its IUPAC name is (4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID1128026
Molecular FormulaC19H17ClN4O4S
Molecular Weight432.89 g/mol
Exact Mass432.07
IUPAC Name(4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17ClN4O4S/c1-10-16(18(25)22-14-9-12(20)5-8-15(14)28-2)17(23-19(29)21-10)11-3-6-13(7-4-11)24(26)27/h3-9,17H,1-2H3,(H,22,25)(H2,21,23,29)/t17-/m0/s1
InChIKeyPPSKIPONRKPQHV-KRWDZBQOSA-N
XLogP3.69
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1127981
N-(5-chloro-2-methoxyphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2886282
(4R)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1127999
N-(2-chlorophenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 23962984
(4R)-4-(3-bromophenyl)-N-(5-chloro-2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1128013
(4R)-4-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1333172
(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40572815
6-methyl-N-(2-methylphenyl)-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866516
(4R)-N-(3,5-dimethylphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7477022
(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40919968
4-(3-chlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2879600
(4R)-N-(2,5-dimethoxyphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42524015

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1128026) is (4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is PPSKIPONRKPQHV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17ClN4O4S/c1-10-16(18(25)22-14-9-12(20)5-8-15(14)28-2)17(23-19(29)21-10)11-3-6-13(7-4-11)24(26)27/h3-9,17H,1-2H3,(H,22,25)(H2,21,23,29)/t17-/m0/s1.
What are the key properties of (4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 432.89 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1128026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).