N-(2-chlorophenyl)-4-(3,5-dichloro-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C21H18Cl3N3O2S — CID 2978537

IUPACN-(2-chlorophenyl)-4-(3,5-dichloro-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESC=CCOc1c(Cl)cc(C2NC(=S)NC(C)=C2C(=O)Nc2ccccc2Cl)cc1Cl
InChIInChI=1S/C21H18Cl3N3O2S/c1-3-8-29-19-14(23)9-12(10-15(19)24)18-17(11(2)25-21(30)27-18)20(28)26-16-7-5-4-6-13(16)22/h3-7,9-10,18H,1,8H2,2H3,(H,26,28)(H2,25,27,30)
InChIKeyONXOHVHCBNBACY-UHFFFAOYSA-N
MW482.82 g/mol
LogP5.64
Rot. Bonds6

About N-(2-chlorophenyl)-4-(3,5-dichloro-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

N-(2-chlorophenyl)-4-(3,5-dichloro-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2978537) has the molecular formula C21H18Cl3N3O2S and a molecular weight of 482.82 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-(3,5-dichloro-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-(3,5-dichloro-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID2978537
Molecular FormulaC21H18Cl3N3O2S
Molecular Weight482.82 g/mol
Exact Mass481.02
IUPAC NameN-(2-chlorophenyl)-4-(3,5-dichloro-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESC=CCOc1c(Cl)cc(C2NC(=S)NC(C)=C2C(=O)Nc2ccccc2Cl)cc1Cl
InChIInChI=1S/C21H18Cl3N3O2S/c1-3-8-29-19-14(23)9-12(10-15(19)24)18-17(11(2)25-21(30)27-18)20(28)26-16-7-5-4-6-13(16)22/h3-7,9-10,18H,1,8H2,2H3,(H,26,28)(H2,25,27,30)
InChIKeyONXOHVHCBNBACY-UHFFFAOYSA-N
XLogP5.64
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.82
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2874516
methyl 2-[[4-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate
CID 19616872
N-(2-chlorophenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 23962984
N-(2-chlorophenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2873848
N-(2-chlorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2874046
(4R)-4-(2,6-dichlorophenyl)-N-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1325737
4-(3-chlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2879600
(4S)-N-(5-chloro-2-methylphenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1371471
N-(2-ethoxyphenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3514232
4-(2,4-dichlorophenyl)-N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 16896433
(4R)-4-(3-chlorophenyl)-N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27600976
4-(3,4-diethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3946444

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-(3,5-dichloro-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-4-(3,5-dichloro-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2978537) is N-(2-chlorophenyl)-4-(3,5-dichloro-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-(3,5-dichloro-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-4-(3,5-dichloro-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is C=CCOc1c(Cl)cc(C2NC(=S)NC(C)=C2C(=O)Nc2ccccc2Cl)cc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-4-(3,5-dichloro-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is ONXOHVHCBNBACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3N3O2S/c1-3-8-29-19-14(23)9-12(10-15(19)24)18-17(11(2)25-21(30)27-18)20(28)26-16-7-5-4-6-13(16)22/h3-7,9-10,18H,1,8H2,2H3,(H,26,28)(H2,25,27,30).
What are the key properties of N-(2-chlorophenyl)-4-(3,5-dichloro-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-(2-chlorophenyl)-4-(3,5-dichloro-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 482.82 g/mol, XLogP of 5.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-(3,5-dichloro-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2978537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).