7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-phenylmethoxypyrido[4,3-d]pyrimidin-4-one

C23H22N4O3 — CID 66959567

IUPAC7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-phenylmethoxypyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(OCc3ccccc3)c2c1=O
InChIInChI=1S/C23H22N4O3/c1-23(2,29)19-10-9-16(12-24-19)17-11-18-20(22(28)27(3)14-25-18)21(26-17)30-13-15-7-5-4-6-8-15/h4-12,14,29H,13H2,1-3H3
InChIKeyZHHKMHWEEOPZIN-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.20
Rot. Bonds5

About 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-phenylmethoxypyrido[4,3-d]pyrimidin-4-one

7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-phenylmethoxypyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959567) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-phenylmethoxypyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-phenylmethoxypyrido[4,3-d]pyrimidin-4-one
PubChem CID66959567
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-phenylmethoxypyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(OCc3ccccc3)c2c1=O
InChIInChI=1S/C23H22N4O3/c1-23(2,29)19-10-9-16(12-24-19)17-11-18-20(22(28)27(3)14-25-18)21(26-17)30-13-15-7-5-4-6-8-15/h4-12,14,29H,13H2,1-3H3
InChIKeyZHHKMHWEEOPZIN-UHFFFAOYSA-N
XLogP3.20
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-phenylmethoxypyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-phenylmethoxypyrido[4,3-d]pyrimidin-4-one (CID 66959567) is 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-phenylmethoxypyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-phenylmethoxypyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-phenylmethoxypyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(OCc3ccccc3)c2c1=O.
What is the InChIKey of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-phenylmethoxypyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ZHHKMHWEEOPZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-23(2,29)19-10-9-16(12-24-19)17-11-18-20(22(28)27(3)14-25-18)21(26-17)30-13-15-7-5-4-6-8-15/h4-12,14,29H,13H2,1-3H3.
What are the key properties of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-phenylmethoxypyrido[4,3-d]pyrimidin-4-one?
7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-phenylmethoxypyrido[4,3-d]pyrimidin-4-one has a molecular weight of 402.45 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-phenylmethoxypyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).