3-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]pyrido[2,3-d]pyrimidin-4-one

C16H13F2N3O3 — CID 94797377

IUPAC3-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1c2cccnc2ncn1C[C@@H](O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H13F2N3O3/c17-16(18)24-11-5-3-10(4-6-11)13(22)8-21-9-20-14-12(15(21)23)2-1-7-19-14/h1-7,9,13,16,22H,8H2/t13-/m1/s1
InChIKeyZIJYEAZIPCDBAK-CYBMUJFWSA-N
MW333.29 g/mol
LogP2.13
Rot. Bonds5

About 3-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]pyrido[2,3-d]pyrimidin-4-one

3-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 94797377) has the molecular formula C16H13F2N3O3 and a molecular weight of 333.29 g/mol. Its IUPAC name is 3-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]pyrido[2,3-d]pyrimidin-4-one
PubChem CID94797377
Molecular FormulaC16H13F2N3O3
Molecular Weight333.29 g/mol
Exact Mass333.09
IUPAC Name3-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1c2cccnc2ncn1C[C@@H](O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H13F2N3O3/c17-16(18)24-11-5-3-10(4-6-11)13(22)8-21-9-20-14-12(15(21)23)2-1-7-19-14/h1-7,9,13,16,22H,8H2/t13-/m1/s1
InChIKeyZIJYEAZIPCDBAK-CYBMUJFWSA-N
XLogP2.13
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]pyrido[2,3-d]pyrimidin-4-one (CID 94797377) is 3-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]pyrido[2,3-d]pyrimidin-4-one is O=c1c2cccnc2ncn1C[C@@H](O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is ZIJYEAZIPCDBAK-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H13F2N3O3/c17-16(18)24-11-5-3-10(4-6-11)13(22)8-21-9-20-14-12(15(21)23)2-1-7-19-14/h1-7,9,13,16,22H,8H2/t13-/m1/s1.
What are the key properties of 3-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]pyrido[2,3-d]pyrimidin-4-one?
3-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 333.29 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 94797377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).