5-[(3-hydroxyoxolan-3-yl)methylamino]-3-methyl-8-[4-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one

C20H19F3N4O4 — CID 170312528

IUPAC5-[(3-hydroxyoxolan-3-yl)methylamino]-3-methyl-8-[4-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2c(-c3ccc(OC(F)(F)F)cc3)cnc(NCC3(O)CCOC3)c2c1=O
InChIInChI=1S/C20H19F3N4O4/c1-27-11-26-16-14(12-2-4-13(5-3-12)31-20(21,22)23)8-24-17(15(16)18(27)28)25-9-19(29)6-7-30-10-19/h2-5,8,11,29H,6-7,9-10H2,1H3,(H,24,25)
InChIKeyZQUDFAPNNQBOGG-UHFFFAOYSA-N
MW436.39 g/mol
LogP2.46
Rot. Bonds5

About 5-[(3-hydroxyoxolan-3-yl)methylamino]-3-methyl-8-[4-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one

5-[(3-hydroxyoxolan-3-yl)methylamino]-3-methyl-8-[4-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 170312528) has the molecular formula C20H19F3N4O4 and a molecular weight of 436.39 g/mol. Its IUPAC name is 5-[(3-hydroxyoxolan-3-yl)methylamino]-3-methyl-8-[4-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[(3-hydroxyoxolan-3-yl)methylamino]-3-methyl-8-[4-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one
PubChem CID170312528
Molecular FormulaC20H19F3N4O4
Molecular Weight436.39 g/mol
Exact Mass436.14
IUPAC Name5-[(3-hydroxyoxolan-3-yl)methylamino]-3-methyl-8-[4-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2c(-c3ccc(OC(F)(F)F)cc3)cnc(NCC3(O)CCOC3)c2c1=O
InChIInChI=1S/C20H19F3N4O4/c1-27-11-26-16-14(12-2-4-13(5-3-12)31-20(21,22)23)8-24-17(15(16)18(27)28)25-9-19(29)6-7-30-10-19/h2-5,8,11,29H,6-7,9-10H2,1H3,(H,24,25)
InChIKeyZQUDFAPNNQBOGG-UHFFFAOYSA-N
XLogP2.46
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(3-hydroxyoxolan-3-yl)methylamino]-3-methyl-8-[4-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[[(8-bromo-1,6-naphthyridin-5-yl)amino]methyl]oxolan-3-ol;3-[[[8-[4-(1,1-difluoroethyl)phenyl]-1,6-naphthyridin-5-yl]amino]methyl]oxolan-3-ol
CID 170316816
6-[(3-hydroxyoxolan-3-yl)methylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 103847756
3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]methyl]oxolan-3-ol
CID 169259827
3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]oxolan-3-ol
CID 169259758
3-methyl-5-[(3-methyl-2-oxopiperidin-4-yl)amino]-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one
CID 169259193
4-[[4-(trifluoromethoxy)phenyl]methyl]oxan-4-ol
CID 65145878
3-[[(5-methyl-2-pyridinyl)amino]methyl]oxolan-3-ol
CID 103847710
3-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]oxolan-3-ol
CID 106099466
3-[[(5-amino-3-chloro-2-pyridinyl)amino]methyl]oxolan-3-ol
CID 106099483
3-[[(2-amino-5-methylpyrimidin-4-yl)amino]methyl]oxolan-3-ol
CID 106103341
3-[[(5-chloropyrimidin-4-yl)amino]methyl]oxolan-3-ol
CID 102975946
3-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]oxolan-3-ol
CID 106102670

Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxyoxolan-3-yl)methylamino]-3-methyl-8-[4-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-[(3-hydroxyoxolan-3-yl)methylamino]-3-methyl-8-[4-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one (CID 170312528) is 5-[(3-hydroxyoxolan-3-yl)methylamino]-3-methyl-8-[4-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[(3-hydroxyoxolan-3-yl)methylamino]-3-methyl-8-[4-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[(3-hydroxyoxolan-3-yl)methylamino]-3-methyl-8-[4-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one is Cn1cnc2c(-c3ccc(OC(F)(F)F)cc3)cnc(NCC3(O)CCOC3)c2c1=O.
What is the InChIKey of 5-[(3-hydroxyoxolan-3-yl)methylamino]-3-methyl-8-[4-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ZQUDFAPNNQBOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4/c1-27-11-26-16-14(12-2-4-13(5-3-12)31-20(21,22)23)8-24-17(15(16)18(27)28)25-9-19(29)6-7-30-10-19/h2-5,8,11,29H,6-7,9-10H2,1H3,(H,24,25).
What are the key properties of 5-[(3-hydroxyoxolan-3-yl)methylamino]-3-methyl-8-[4-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one?
5-[(3-hydroxyoxolan-3-yl)methylamino]-3-methyl-8-[4-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 436.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxyoxolan-3-yl)methylamino]-3-methyl-8-[4-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 170312528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).