(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

C19H18F2N4O2S — CID 41462854

IUPAC(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
SMILESC=CCN1C(=S)N[C@H](c2c(F)cccc2F)C(C(=O)Nc2cc(C)on2)=C1C
InChIInChI=1S/C19H18F2N4O2S/c1-4-8-25-11(3)15(18(26)22-14-9-10(2)27-24-14)17(23-19(25)28)16-12(20)6-5-7-13(16)21/h4-7,9,17H,1,8H2,2-3H3,(H,23,28)(H,22,24,26)/t17-/m0/s1
InChIKeyYKHDMSZELXOUCL-KRWDZBQOSA-N
MW404.44 g/mol
LogP3.59
Rot. Bonds5

About (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

(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 (PubChem CID 41462854) has the molecular formula C19H18F2N4O2S and a molecular weight of 404.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41462854
Molecular FormulaC19H18F2N4O2S
Molecular Weight404.44 g/mol
Exact Mass404.11
IUPAC Name(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
SMILESC=CCN1C(=S)N[C@H](c2c(F)cccc2F)C(C(=O)Nc2cc(C)on2)=C1C
InChIInChI=1S/C19H18F2N4O2S/c1-4-8-25-11(3)15(18(26)22-14-9-10(2)27-24-14)17(23-19(25)28)16-12(20)6-5-7-13(16)21/h4-7,9,17H,1,8H2,2-3H3,(H,23,28)(H,22,24,26)/t17-/m0/s1
InChIKeyYKHDMSZELXOUCL-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
(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
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
(4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42027152
methyl (6R)-6-(2,6-difluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 8649467
(6R)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3,6-diphenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 25414809
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
6-(3-cyanophenyl)-3,4-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42935324
6-[4-(difluoromethoxy)phenyl]-3,4-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42935322
ethyl (6R)-6-(2,6-difluorophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9448966

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1C(=S)N[C@H](c2c(F)cccc2F)C(C(=O)Nc2cc(C)on2)=C1C.
What is the InChIKey of (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?
The InChIKey is YKHDMSZELXOUCL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18F2N4O2S/c1-4-8-25-11(3)15(18(26)22-14-9-10(2)27-24-14)17(23-19(25)28)16-12(20)6-5-7-13(16)21/h4-7,9,17H,1,8H2,2-3H3,(H,23,28)(H,22,24,26)/t17-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 41462854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).