6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde

C13H14F2N4O2S — CID 142350480

IUPAC6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde
SMILESO=CC1=C(CN2CC(O)C(F)(F)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C13H14F2N4O2S/c14-13(15)7-19(5-10(13)21)4-9-8(6-20)3-17-11(18-9)12-16-1-2-22-12/h1-2,6,10,21H,3-5,7H2,(H,17,18)
InChIKeyULKVSWUOJAIAKT-UHFFFAOYSA-N
MW328.34 g/mol
LogP0.26
Rot. Bonds4

About 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde

6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde (PubChem CID 142350480) has the molecular formula C13H14F2N4O2S and a molecular weight of 328.34 g/mol. Its IUPAC name is 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde
PubChem CID142350480
Molecular FormulaC13H14F2N4O2S
Molecular Weight328.34 g/mol
Exact Mass328.08
IUPAC Name6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde
SMILESO=CC1=C(CN2CC(O)C(F)(F)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C13H14F2N4O2S/c14-13(15)7-19(5-10(13)21)4-9-8(6-20)3-17-11(18-9)12-16-1-2-22-12/h1-2,6,10,21H,3-5,7H2,(H,17,18)
InChIKeyULKVSWUOJAIAKT-UHFFFAOYSA-N
XLogP0.26
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-fluorobenzene;6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde;methoxyethane
CID 142350479
3-[3-[7a-fluoro-5-[[5-formyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]butanoic acid
CID 167108048
ethyl 6-[(2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144930165
methyl 6-[[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 139538417
3-[(2R)-4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid
CID 144930179
ethyl 6-[[2-(4,5-dimethyl-2-pyridinyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167108083
ethane;fluorobenzene;3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid
CID 144930182
6-[(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 151620132
ethyl 6-[[2-(2,2-dimethyl-3-oxopropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 155375303
1-bromo-3-fluorobenzene;ethyl 6-[(3-fluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350432
ethyl (4R)-6-[[3,3-difluoro-4-(2-oxoethoxy)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate;methanol
CID 142350434
2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methoxy]acetic acid
CID 142350412

Frequently Asked Questions

What is the IUPAC name of 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde?
The IUPAC name of 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde (CID 142350480) is 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde.
What is the SMILES notation for 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde?
The canonical SMILES for 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde is O=CC1=C(CN2CC(O)C(F)(F)C2)NC(c2nccs2)=NC1.
What is the InChIKey of 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde?
The InChIKey is ULKVSWUOJAIAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2S/c14-13(15)7-19(5-10(13)21)4-9-8(6-20)3-17-11(18-9)12-16-1-2-22-12/h1-2,6,10,21H,3-5,7H2,(H,17,18).
What are the key properties of 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde?
6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde has a molecular weight of 328.34 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde is sourced from PubChem (CID 142350480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).