(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

C16H14ClFN4O2S — CID 42027152

IUPAC(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
SMILESCC1=C(C(=O)Nc2cc(C)on2)[C@@H](c2c(F)cccc2Cl)NC(=S)N1
InChIInChI=1S/C16H14ClFN4O2S/c1-7-6-11(22-24-7)20-15(23)12-8(2)19-16(25)21-14(12)13-9(17)4-3-5-10(13)18/h3-6,14H,1-2H3,(H2,19,21,25)(H,20,22,23)/t14-/m0/s1
InChIKeyGRTHUMXTQCTEAZ-AWEZNQCLSA-N
MW380.83 g/mol
LogP3.21
Rot. Bonds3

About (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

(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 (PubChem CID 42027152) has the molecular formula C16H14ClFN4O2S and a molecular weight of 380.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42027152
Molecular FormulaC16H14ClFN4O2S
Molecular Weight380.83 g/mol
Exact Mass380.05
IUPAC Name(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
SMILESCC1=C(C(=O)Nc2cc(C)on2)[C@@H](c2c(F)cccc2Cl)NC(=S)N1
InChIInChI=1S/C16H14ClFN4O2S/c1-7-6-11(22-24-7)20-15(23)12-8(2)19-16(25)21-14(12)13-9(17)4-3-5-10(13)18/h3-6,14H,1-2H3,(H2,19,21,25)(H,20,22,23)/t14-/m0/s1
InChIKeyGRTHUMXTQCTEAZ-AWEZNQCLSA-N
XLogP3.21
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dichlorophenyl)-6-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 24615386
(4S)-4-(2-chloro-6-fluorophenyl)-N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8652406
4-[3-(4-chlorophenoxy)phenyl]-6-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 43041774
(4S)-N-(3-chlorophenyl)-4-(2,6-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7816595
4-(2,6-dichlorophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4918994
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
(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
N-(4-bromophenyl)-4-(2,6-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3943247
2-methylpropyl (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973587
4-(2,4-dichlorophenyl)-N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 16896433
methyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803219
(4R)-4-(3-chlorophenyl)-N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27600976

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(C(=O)Nc2cc(C)on2)[C@@H](c2c(F)cccc2Cl)NC(=S)N1.
What is the InChIKey of (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?
The InChIKey is GRTHUMXTQCTEAZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14ClFN4O2S/c1-7-6-11(22-24-7)20-15(23)12-8(2)19-16(25)21-14(12)13-9(17)4-3-5-10(13)18/h3-6,14H,1-2H3,(H2,19,21,25)(H,20,22,23)/t14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 380.83 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42027152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).