(4R)-N-(3,4-difluorophenyl)-4-(2-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C23H19F2N3O2S — CID 1330705

IUPAC(4R)-N-(3,4-difluorophenyl)-4-(2-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc2ccccc2c1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C23H19F2N3O2S/c1-12-19(22(29)27-14-8-9-16(24)17(25)11-14)21(28-23(31)26-12)20-15-6-4-3-5-13(15)7-10-18(20)30-2/h3-11,21H,1-2H3,(H,27,29)(H2,26,28,31)/t21-/m0/s1
InChIKeyUAZOPFABXLXYHQ-NRFANRHFSA-N
MW439.49 g/mol
LogP4.56
Rot. Bonds4

About (4R)-N-(3,4-difluorophenyl)-4-(2-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4R)-N-(3,4-difluorophenyl)-4-(2-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1330705) has the molecular formula C23H19F2N3O2S and a molecular weight of 439.49 g/mol. Its IUPAC name is (4R)-N-(3,4-difluorophenyl)-4-(2-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-(3,4-difluorophenyl)-4-(2-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID1330705
Molecular FormulaC23H19F2N3O2S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name(4R)-N-(3,4-difluorophenyl)-4-(2-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc2ccccc2c1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C23H19F2N3O2S/c1-12-19(22(29)27-14-8-9-16(24)17(25)11-14)21(28-23(31)26-12)20-15-6-4-3-5-13(15)7-10-18(20)30-2/h3-11,21H,1-2H3,(H,27,29)(H2,26,28,31)/t21-/m0/s1
InChIKeyUAZOPFABXLXYHQ-NRFANRHFSA-N
XLogP4.56
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.56
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

4-(2-methoxynaphthalen-1-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3108016
N-(2,4-dimethoxyphenyl)-4-(2-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2908607
1-[4-(2-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 2828595
(4S)-N-(3,4-difluorophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7798466
N-(3,4-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2908206
(4R)-N-(3,4-difluorophenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1337399
4-(2-ethoxynaphthalen-1-yl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2920891
N-(3,4-difluorophenyl)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2907574
(4R)-N-(3,4-difluorophenyl)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1337402
(4R)-N-(2,4-dimethoxyphenyl)-4-(2-methoxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1157954
(4R)-N-(4-methoxyphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111515
(4S)-4-(3-bromophenyl)-N-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1330801

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(3,4-difluorophenyl)-4-(2-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-N-(3,4-difluorophenyl)-4-(2-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1330705) is (4R)-N-(3,4-difluorophenyl)-4-(2-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-N-(3,4-difluorophenyl)-4-(2-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-N-(3,4-difluorophenyl)-4-(2-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1ccc2ccccc2c1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of (4R)-N-(3,4-difluorophenyl)-4-(2-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is UAZOPFABXLXYHQ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H19F2N3O2S/c1-12-19(22(29)27-14-8-9-16(24)17(25)11-14)21(28-23(31)26-12)20-15-6-4-3-5-13(15)7-10-18(20)30-2/h3-11,21H,1-2H3,(H,27,29)(H2,26,28,31)/t21-/m0/s1.
What are the key properties of (4R)-N-(3,4-difluorophenyl)-4-(2-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-N-(3,4-difluorophenyl)-4-(2-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 4.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(3,4-difluorophenyl)-4-(2-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1330705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).