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

C19H15F3N4O3S — CID 41071342

IUPAC(4R)-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccccc2[N+](=O)[O-])NC(=S)N1
InChIInChI=1S/C19H15F3N4O3S/c1-10-15(17(27)24-13-8-4-3-7-12(13)19(20,21)22)16(25-18(30)23-10)11-6-2-5-9-14(11)26(28)29/h2-9,16H,1H3,(H,24,27)(H2,23,25,30)/t16-/m1/s1
InChIKeyQCQFBICKXYANSK-MRXNPFEDSA-N
MW436.42 g/mol
LogP4.05
Rot. Bonds4

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

(4R)-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 41071342) has the molecular formula C19H15F3N4O3S and a molecular weight of 436.42 g/mol. Its IUPAC name is (4R)-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID41071342
Molecular FormulaC19H15F3N4O3S
Molecular Weight436.42 g/mol
Exact Mass436.08
IUPAC Name(4R)-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccccc2[N+](=O)[O-])NC(=S)N1
InChIInChI=1S/C19H15F3N4O3S/c1-10-15(17(27)24-13-8-4-3-7-12(13)19(20,21)22)16(25-18(30)23-10)11-6-2-5-9-14(11)26(28)29/h2-9,16H,1H3,(H,24,27)(H2,23,25,30)/t16-/m1/s1
InChIKeyQCQFBICKXYANSK-MRXNPFEDSA-N
XLogP4.05
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4R)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8651591
(4R)-6-methyl-2-sulfanylidene-4-thiophen-3-yl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7815908
(4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7858380
(4R)-6-methyl-2-oxo-N,4-bis[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41132844
(4S)-N,N-diethyl-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8000234
2-methoxyethyl 6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235412
N,N,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3988907
(4R)-4-(4-chloro-3-nitrophenyl)-N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40817227
6-methyl-N-(2-methylphenyl)-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866516
(4R)-N-(2,3-dimethylphenyl)-4-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989763
N-(2-chlorophenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 23962984
(4R)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41039318

Frequently Asked Questions

What is the IUPAC name of (4R)-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 41071342) is (4R)-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccccc2[N+](=O)[O-])NC(=S)N1.
What is the InChIKey of (4R)-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is QCQFBICKXYANSK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H15F3N4O3S/c1-10-15(17(27)24-13-8-4-3-7-12(13)19(20,21)22)16(25-18(30)23-10)11-6-2-5-9-14(11)26(28)29/h2-9,16H,1H3,(H,24,27)(H2,23,25,30)/t16-/m1/s1.
What are the key properties of (4R)-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 436.42 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 41071342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).