N-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-4-(4-naphthalen-1-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C34H25Cl2N3O2S — CID 139215317

IUPACN-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-4-(4-naphthalen-1-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(C2=C(C(=O)Nc3ccc(Cl)cc3Cl)C(c3ccc(-c4cccc5ccccc45)cc3)NC(=S)N2)cc1
InChIInChI=1S/C34H25Cl2N3O2S/c1-41-25-16-13-23(14-17-25)32-30(33(40)37-29-18-15-24(35)19-28(29)36)31(38-34(42)39-32)22-11-9-21(10-12-22)27-8-4-6-20-5-2-3-7-26(20)27/h2-19,31H,1H3,(H,37,40)(H2,38,39,42)
InChIKeyCODHQNZRHUPRSQ-UHFFFAOYSA-N
MW610.57 g/mol
LogP8.39
Rot. Bonds6

About N-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-4-(4-naphthalen-1-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

N-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-4-(4-naphthalen-1-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 139215317) has the molecular formula C34H25Cl2N3O2S and a molecular weight of 610.57 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-4-(4-naphthalen-1-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-4-(4-naphthalen-1-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID139215317
Molecular FormulaC34H25Cl2N3O2S
Molecular Weight610.57 g/mol
Exact Mass609.10
IUPAC NameN-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-4-(4-naphthalen-1-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(C2=C(C(=O)Nc3ccc(Cl)cc3Cl)C(c3ccc(-c4cccc5ccccc45)cc3)NC(=S)N2)cc1
InChIInChI=1S/C34H25Cl2N3O2S/c1-41-25-16-13-23(14-17-25)32-30(33(40)37-29-18-15-24(35)19-28(29)36)31(38-34(42)39-32)22-11-9-21(10-12-22)27-8-4-6-20-5-2-3-7-26(20)27/h2-19,31H,1H3,(H,37,40)(H2,38,39,42)
InChIKeyCODHQNZRHUPRSQ-UHFFFAOYSA-N
XLogP8.39
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.57
LogP ≤ 58.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1333172
N-(3-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2874890
methyl (4R)-4,6-bis(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541452
methyl (4R)-6-(4-chlorophenyl)-4-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541468
N-(2-fluorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 16957471
(4S)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1127981
4-(3-chlorophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2879759
(4R)-N-(5-chloro-2-methylphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1371016
methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541484
methyl (4R)-6-(4-chlorophenyl)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541420
ethyl (4S)-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 126373504
N-(2,4-dimethoxyphenyl)-4-(2-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2908607

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-4-(4-naphthalen-1-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-4-(4-naphthalen-1-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 139215317) is N-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-4-(4-naphthalen-1-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-4-(4-naphthalen-1-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-4-(4-naphthalen-1-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1ccc(C2=C(C(=O)Nc3ccc(Cl)cc3Cl)C(c3ccc(-c4cccc5ccccc45)cc3)NC(=S)N2)cc1.
What is the InChIKey of N-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-4-(4-naphthalen-1-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is CODHQNZRHUPRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25Cl2N3O2S/c1-41-25-16-13-23(14-17-25)32-30(33(40)37-29-18-15-24(35)19-28(29)36)31(38-34(42)39-32)22-11-9-21(10-12-22)27-8-4-6-20-5-2-3-7-26(20)27/h2-19,31H,1H3,(H,37,40)(H2,38,39,42).
What are the key properties of N-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-4-(4-naphthalen-1-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-4-(4-naphthalen-1-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 610.57 g/mol, XLogP of 8.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-4-(4-naphthalen-1-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 139215317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).