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

C19H16BrF2N3O2S — CID 4998843

IUPACN-(4-bromophenyl)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Br)cc2)C(c2ccccc2OC(F)F)NC(=S)N1
InChIInChI=1S/C19H16BrF2N3O2S/c1-10-15(17(26)24-12-8-6-11(20)7-9-12)16(25-19(28)23-10)13-4-2-3-5-14(13)27-18(21)22/h2-9,16,18H,1H3,(H,24,26)(H2,23,25,28)
InChIKeyCTJZFJHSQSNSDM-UHFFFAOYSA-N
MW468.32 g/mol
LogP4.48
Rot. Bonds5

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

N-(4-bromophenyl)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 4998843) has the molecular formula C19H16BrF2N3O2S and a molecular weight of 468.32 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID4998843
Molecular FormulaC19H16BrF2N3O2S
Molecular Weight468.32 g/mol
Exact Mass467.01
IUPAC NameN-(4-bromophenyl)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Br)cc2)C(c2ccccc2OC(F)F)NC(=S)N1
InChIInChI=1S/C19H16BrF2N3O2S/c1-10-15(17(26)24-12-8-6-11(20)7-9-12)16(25-19(28)23-10)13-4-2-3-5-14(13)27-18(21)22/h2-9,16,18H,1H3,(H,24,26)(H2,23,25,28)
InChIKeyCTJZFJHSQSNSDM-UHFFFAOYSA-N
XLogP4.48
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.32
LogP ≤ 54.48
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

(4S)-4-[2-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7810833
(4S)-4-(2-bromophenyl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1291744
(4S)-N-(4-bromophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7290295
N-(4-bromophenyl)-4-(2,6-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3943247
N-(4-fluorophenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25187884
prop-2-enyl (4R)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652495
(4S)-4-[4-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7815899
(4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1302560
2-methylpropyl (4S)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7819283
(4S)-4-(2-fluorophenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111617
(4S)-4-(2-methoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989830
methyl (4R)-6-methyl-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1122262

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 4998843) is N-(4-bromophenyl)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc(Br)cc2)C(c2ccccc2OC(F)F)NC(=S)N1.
What is the InChIKey of N-(4-bromophenyl)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is CTJZFJHSQSNSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF2N3O2S/c1-10-15(17(26)24-12-8-6-11(20)7-9-12)16(25-19(28)23-10)13-4-2-3-5-14(13)27-18(21)22/h2-9,16,18H,1H3,(H,24,26)(H2,23,25,28).
What are the key properties of N-(4-bromophenyl)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-(4-bromophenyl)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 468.32 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 4998843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).