(6R)-6-(2,4-difluorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C19H18F2N4O2S — CID 41462853

IUPAC(6R)-6-(2,4-difluorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESC=CCN1C(=S)N[C@@H](c2ccc(F)cc2F)C(C(=O)Nc2cc(C)on2)=C1C
InChIInChI=1S/C19H18F2N4O2S/c1-4-7-25-11(3)16(18(26)22-15-8-10(2)27-24-15)17(23-19(25)28)13-6-5-12(20)9-14(13)21/h4-6,8-9,17H,1,7H2,2-3H3,(H,23,28)(H,22,24,26)/t17-/m0/s1
InChIKeyAWQQKFLHQHWNOX-KRWDZBQOSA-N
MW404.44 g/mol
LogP3.59
Rot. Bonds5

About (6R)-6-(2,4-difluorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

(6R)-6-(2,4-difluorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 41462853) has the molecular formula C19H18F2N4O2S and a molecular weight of 404.44 g/mol. Its IUPAC name is (6R)-6-(2,4-difluorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(6R)-6-(2,4-difluorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
PubChem CID41462853
Molecular FormulaC19H18F2N4O2S
Molecular Weight404.44 g/mol
Exact Mass404.11
IUPAC Name(6R)-6-(2,4-difluorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESC=CCN1C(=S)N[C@@H](c2ccc(F)cc2F)C(C(=O)Nc2cc(C)on2)=C1C
InChIInChI=1S/C19H18F2N4O2S/c1-4-7-25-11(3)16(18(26)22-15-8-10(2)27-24-15)17(23-19(25)28)13-6-5-12(20)9-14(13)21/h4-6,8-9,17H,1,7H2,2-3H3,(H,23,28)(H,22,24,26)/t17-/m0/s1
InChIKeyAWQQKFLHQHWNOX-KRWDZBQOSA-N
XLogP3.59
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(6R)-6-(2-fluorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 41462841
(6S)-6-(2,6-difluorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 41462854
4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-phenyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42889481
(6R)-3-cyclopropyl-6-(2-fluorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42029526
3-cyclopropyl-6-(2,6-dichlorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24615439
methyl 4-[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
CID 42935310
(6R)-6-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 41462416
6-[4-(difluoromethoxy)phenyl]-3,4-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42935322
(6S)-6-(2,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 41463095
(6R)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3,6-diphenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 25414809
6-(2-chlorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24615405
4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-(3-methylphenyl)-6-(2-prop-2-ynoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42935272

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(2,4-difluorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of (6R)-6-(2,4-difluorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 41462853) is (6R)-6-(2,4-difluorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (6R)-6-(2,4-difluorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (6R)-6-(2,4-difluorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is C=CCN1C(=S)N[C@@H](c2ccc(F)cc2F)C(C(=O)Nc2cc(C)on2)=C1C.
What is the InChIKey of (6R)-6-(2,4-difluorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is AWQQKFLHQHWNOX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18F2N4O2S/c1-4-7-25-11(3)16(18(26)22-15-8-10(2)27-24-15)17(23-19(25)28)13-6-5-12(20)9-14(13)21/h4-6,8-9,17H,1,7H2,2-3H3,(H,23,28)(H,22,24,26)/t17-/m0/s1.
What are the key properties of (6R)-6-(2,4-difluorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
(6R)-6-(2,4-difluorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 404.44 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(2,4-difluorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 41462853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).