1-[4-(4-hydroxyphenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

C18H21N3O2 — CID 137299180

IUPAC1-[4-(4-hydroxyphenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(C(C)C)nc(-c3ccc(O)cc3)c2C1
InChIInChI=1S/C18H21N3O2/c1-11(2)18-19-16-8-9-21(12(3)22)10-15(16)17(20-18)13-4-6-14(23)7-5-13/h4-7,11,23H,8-10H2,1-3H3
InChIKeyKTVFWRTWTKEJBD-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.88
Rot. Bonds2

About 1-[4-(4-hydroxyphenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

1-[4-(4-hydroxyphenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 137299180) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-[4-(4-hydroxyphenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-hydroxyphenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
PubChem CID137299180
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name1-[4-(4-hydroxyphenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(C(C)C)nc(-c3ccc(O)cc3)c2C1
InChIInChI=1S/C18H21N3O2/c1-11(2)18-19-16-8-9-21(12(3)22)10-15(16)17(20-18)13-4-6-14(23)7-5-13/h4-7,11,23H,8-10H2,1-3H3
InChIKeyKTVFWRTWTKEJBD-UHFFFAOYSA-N
XLogP2.88
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxyphenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[4-(4-hydroxyphenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 137299180) is 1-[4-(4-hydroxyphenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[4-(4-hydroxyphenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[4-(4-hydroxyphenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is CC(=O)N1CCc2nc(C(C)C)nc(-c3ccc(O)cc3)c2C1.
What is the InChIKey of 1-[4-(4-hydroxyphenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is KTVFWRTWTKEJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-11(2)18-19-16-8-9-21(12(3)22)10-15(16)17(20-18)13-4-6-14(23)7-5-13/h4-7,11,23H,8-10H2,1-3H3.
What are the key properties of 1-[4-(4-hydroxyphenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
1-[4-(4-hydroxyphenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 311.38 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hydroxyphenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 137299180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).