N-(5-chloro-2-methoxyphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C21H23ClN4O2S — CID 2886282

IUPACN-(5-chloro-2-methoxyphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=S)NC1c1ccc(N(C)C)cc1
InChIInChI=1S/C21H23ClN4O2S/c1-12-18(20(27)24-16-11-14(22)7-10-17(16)28-4)19(25-21(29)23-12)13-5-8-15(9-6-13)26(2)3/h5-11,19H,1-4H3,(H,24,27)(H2,23,25,29)
InChIKeyLLVVXLGBMWAPOM-UHFFFAOYSA-N
MW430.96 g/mol
LogP3.85
Rot. Bonds5

About N-(5-chloro-2-methoxyphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

N-(5-chloro-2-methoxyphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2886282) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID2886282
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC NameN-(5-chloro-2-methoxyphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=S)NC1c1ccc(N(C)C)cc1
InChIInChI=1S/C21H23ClN4O2S/c1-12-18(20(27)24-16-11-14(22)7-10-17(16)28-4)19(25-21(29)23-12)13-5-8-15(9-6-13)26(2)3/h5-11,19H,1-4H3,(H,24,27)(H2,23,25,29)
InChIKeyLLVVXLGBMWAPOM-UHFFFAOYSA-N
XLogP3.85
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
(4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1128026
(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-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
(4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7430711
(4R)-4-[4-(dimethylamino)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111525
(4S)-N-(5-chloro-2-methylphenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1371471
(4R)-4-[4-(dimethylamino)phenyl]-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7124951
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 N-(5-chloro-2-methoxyphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2886282) is N-(5-chloro-2-methoxyphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=S)NC1c1ccc(N(C)C)cc1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is LLVVXLGBMWAPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-12-18(20(27)24-16-11-14(22)7-10-17(16)28-4)19(25-21(29)23-12)13-5-8-15(9-6-13)26(2)3/h5-11,19H,1-4H3,(H,24,27)(H2,23,25,29).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-(5-chloro-2-methoxyphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 430.96 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2886282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).