6-[3-(4-fluorophenyl)-2-hydroxypropyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

C16H18FN3O2 — CID 136563111

IUPAC6-[3-(4-fluorophenyl)-2-hydroxypropyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CN(CC(O)Cc1ccc(F)cc1)C2
InChIInChI=1S/C16H18FN3O2/c1-10-18-15-9-20(8-14(15)16(22)19-10)7-13(21)6-11-2-4-12(17)5-3-11/h2-5,13,21H,6-9H2,1H3,(H,18,19,22)
InChIKeyMZFMRWALINVVSB-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.14
Rot. Bonds4

About 6-[3-(4-fluorophenyl)-2-hydroxypropyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

6-[3-(4-fluorophenyl)-2-hydroxypropyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136563111) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is 6-[3-(4-fluorophenyl)-2-hydroxypropyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[3-(4-fluorophenyl)-2-hydroxypropyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136563111
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name6-[3-(4-fluorophenyl)-2-hydroxypropyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CN(CC(O)Cc1ccc(F)cc1)C2
InChIInChI=1S/C16H18FN3O2/c1-10-18-15-9-20(8-14(15)16(22)19-10)7-13(21)6-11-2-4-12(17)5-3-11/h2-5,13,21H,6-9H2,1H3,(H,18,19,22)
InChIKeyMZFMRWALINVVSB-UHFFFAOYSA-N
XLogP1.14
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1,3-dihydro-2-benzofuran-5-ylmethyl)-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 154786059
6-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945979
N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 137092381
2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 137177360
6-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944699
7-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865381
2-methyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918226
6-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 146045935
6-[(3,4-dichlorophenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135674510
6-[[6-(5-chlorothiophen-2-yl)-3-pyridinyl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945279
6-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943979
2-methyl-7-[(2-methylsulfanylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864862

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-fluorophenyl)-2-hydroxypropyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[3-(4-fluorophenyl)-2-hydroxypropyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one (CID 136563111) is 6-[3-(4-fluorophenyl)-2-hydroxypropyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[3-(4-fluorophenyl)-2-hydroxypropyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[3-(4-fluorophenyl)-2-hydroxypropyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one is Cc1nc2c(c(=O)[nH]1)CN(CC(O)Cc1ccc(F)cc1)C2.
What is the InChIKey of 6-[3-(4-fluorophenyl)-2-hydroxypropyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is MZFMRWALINVVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-10-18-15-9-20(8-14(15)16(22)19-10)7-13(21)6-11-2-4-12(17)5-3-11/h2-5,13,21H,6-9H2,1H3,(H,18,19,22).
What are the key properties of 6-[3-(4-fluorophenyl)-2-hydroxypropyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
6-[3-(4-fluorophenyl)-2-hydroxypropyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 303.34 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-fluorophenyl)-2-hydroxypropyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136563111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).