(4S)-2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-[4-(dimethylamino)phenyl]-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide

C29H30ClN5O2S — CID 126001016

IUPAC(4S)-2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-[4-(dimethylamino)phenyl]-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(N(C)C)cc2)N=C(SCC(=O)Nc2cccc(Cl)c2C)N1
InChIInChI=1S/C29H30ClN5O2S/c1-18-23(30)11-8-12-24(18)33-25(36)17-38-29-31-19(2)26(28(37)32-21-9-6-5-7-10-21)27(34-29)20-13-15-22(16-14-20)35(3)4/h5-16,27H,17H2,1-4H3,(H,31,34)(H,32,37)(H,33,36)/t27-/m0/s1
InChIKeyZJUYJNKPZKTLEN-MHZLTWQESA-N
MW548.11 g/mol
LogP6.00
Rot. Bonds7

About (4S)-2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-[4-(dimethylamino)phenyl]-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide

(4S)-2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-[4-(dimethylamino)phenyl]-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 126001016) has the molecular formula C29H30ClN5O2S and a molecular weight of 548.11 g/mol. Its IUPAC name is (4S)-2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-[4-(dimethylamino)phenyl]-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-[4-(dimethylamino)phenyl]-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID126001016
Molecular FormulaC29H30ClN5O2S
Molecular Weight548.11 g/mol
Exact Mass547.18
IUPAC Name(4S)-2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-[4-(dimethylamino)phenyl]-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(N(C)C)cc2)N=C(SCC(=O)Nc2cccc(Cl)c2C)N1
InChIInChI=1S/C29H30ClN5O2S/c1-18-23(30)11-8-12-24(18)33-25(36)17-38-29-31-19(2)26(28(37)32-21-9-6-5-7-10-21)27(34-29)20-13-15-22(16-14-20)35(3)4/h5-16,27H,17H2,1-4H3,(H,31,34)(H,32,37)(H,33,36)/t27-/m0/s1
InChIKeyZJUYJNKPZKTLEN-MHZLTWQESA-N
XLogP6.00
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.11
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4S)-2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-[4-(dimethylamino)phenyl]-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide with MolForge

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Related Compounds

(4R)-6-methyl-2-methylsulfanyl-N,4-diphenyl-1,4-dihydropyrimidine-5-carboxamide
CID 40640102
4-[4-(dimethylamino)phenyl]-5-hydroxy-2-methyl-N-phenyl-1,4-dihydroquinoline-3-carboxamide
CID 139228045
N-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]propanamide
CID 109038286
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 23995737
(4S)-2-benzylsulfanyl-4-(3-methoxy-4-methylphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 126000957
1-N'-(3-chloro-2-methylphenyl)-1-N-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide
CID 108982657
6-(3-chloro-2-methylanilino)-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4-carboxamide
CID 112850200
N-(3-chloro-2-methylphenyl)-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 16896869
2,3,4,5-tetrachloro-6-[[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895912
N-(3-chloro-2-methylphenyl)-2-(N-ethylanilino)acetamide
CID 54808857
2-(2-amino-6-chlorophenyl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide
CID 43304715
2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 7699071

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-[4-(dimethylamino)phenyl]-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of (4S)-2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-[4-(dimethylamino)phenyl]-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide (CID 126001016) is (4S)-2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-[4-(dimethylamino)phenyl]-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-[4-(dimethylamino)phenyl]-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (4S)-2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-[4-(dimethylamino)phenyl]-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(N(C)C)cc2)N=C(SCC(=O)Nc2cccc(Cl)c2C)N1.
What is the InChIKey of (4S)-2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-[4-(dimethylamino)phenyl]-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is ZJUYJNKPZKTLEN-MHZLTWQESA-N. The full InChI is InChI=1S/C29H30ClN5O2S/c1-18-23(30)11-8-12-24(18)33-25(36)17-38-29-31-19(2)26(28(37)32-21-9-6-5-7-10-21)27(34-29)20-13-15-22(16-14-20)35(3)4/h5-16,27H,17H2,1-4H3,(H,31,34)(H,32,37)(H,33,36)/t27-/m0/s1.
What are the key properties of (4S)-2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-[4-(dimethylamino)phenyl]-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide?
(4S)-2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-[4-(dimethylamino)phenyl]-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 548.11 g/mol, XLogP of 6.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-[4-(dimethylamino)phenyl]-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 126001016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).