2-[4-[methyl(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

C25H24N4O2 — CID 137002334

IUPAC2-[4-[methyl(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(CC1CCCc2ccccc21)c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1
InChIInChI=1S/C25H24N4O2/c1-29(16-18-7-4-6-17-5-2-3-8-21(17)18)19-9-11-20(12-10-19)31-25-27-23-15-26-14-13-22(23)24(30)28-25/h2-3,5,8-15,18H,4,6-7,16H2,1H3,(H,27,28,30)
InChIKeyVJRRSIKXEUZPHL-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.67
Rot. Bonds5

About 2-[4-[methyl(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[4-[methyl(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137002334) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[4-[methyl(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[methyl(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137002334
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name2-[4-[methyl(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(CC1CCCc2ccccc21)c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1
InChIInChI=1S/C25H24N4O2/c1-29(16-18-7-4-6-17-5-2-3-8-21(17)18)19-9-11-20(12-10-19)31-25-27-23-15-26-14-13-22(23)24(30)28-25/h2-3,5,8-15,18H,4,6-7,16H2,1H3,(H,27,28,30)
InChIKeyVJRRSIKXEUZPHL-UHFFFAOYSA-N
XLogP4.67
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[methyl(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137002334) is 2-[4-[methyl(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[methyl(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[methyl(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is CN(CC1CCCc2ccccc21)c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[4-[methyl(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is VJRRSIKXEUZPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-29(16-18-7-4-6-17-5-2-3-8-21(17)18)19-9-11-20(12-10-19)31-25-27-23-15-26-14-13-22(23)24(30)28-25/h2-3,5,8-15,18H,4,6-7,16H2,1H3,(H,27,28,30).
What are the key properties of 2-[4-[methyl(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[4-[methyl(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 412.49 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137002334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).