2-[4-[(4-fluorophenyl)methyl-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

C21H17FN4O2 — CID 136953335

IUPAC2-[4-[(4-fluorophenyl)methyl-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(Cc1ccc(F)cc1)c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1
InChIInChI=1S/C21H17FN4O2/c1-26(13-14-2-4-15(22)5-3-14)16-6-8-17(9-7-16)28-21-24-19-12-23-11-10-18(19)20(27)25-21/h2-12H,13H2,1H3,(H,24,25,27)
InChIKeyNQGCBNQZNSWCIO-UHFFFAOYSA-N
MW376.39 g/mol
LogP3.89
Rot. Bonds5

About 2-[4-[(4-fluorophenyl)methyl-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[4-[(4-fluorophenyl)methyl-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136953335) has the molecular formula C21H17FN4O2 and a molecular weight of 376.39 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136953335
Molecular FormulaC21H17FN4O2
Molecular Weight376.39 g/mol
Exact Mass376.13
IUPAC Name2-[4-[(4-fluorophenyl)methyl-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(Cc1ccc(F)cc1)c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1
InChIInChI=1S/C21H17FN4O2/c1-26(13-14-2-4-15(22)5-3-14)16-6-8-17(9-7-16)28-21-24-19-12-23-11-10-18(19)20(27)25-21/h2-12H,13H2,1H3,(H,24,25,27)
InChIKeyNQGCBNQZNSWCIO-UHFFFAOYSA-N
XLogP3.89
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(N-methyl-4-propylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002339
2-[4-[4-(2-methoxyethyl)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002579
2-[4-[4-(difluoromethoxy)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953214
2-[4-(N-methyl-4-propoxyanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 166924385
2-[4-[4-[(2R)-butan-2-yl]-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002372
2-[4-[4-(1-methoxyethyl)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002387
2-[4-(N-ethyl-4-propan-2-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002302
2-[4-[N-(2-iodoethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137014293
2-[4-[N-(cyclopropylmethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953255
2-[4-[(3-methoxyphenyl)methyl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 145046641
2-[4-[methyl(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002334
2-[4-(4-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953216

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methyl-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136953335) is 2-[4-[(4-fluorophenyl)methyl-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is CN(Cc1ccc(F)cc1)c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is NQGCBNQZNSWCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2/c1-26(13-14-2-4-15(22)5-3-14)16-6-8-17(9-7-16)28-21-24-19-12-23-11-10-18(19)20(27)25-21/h2-12H,13H2,1H3,(H,24,25,27).
What are the key properties of 2-[4-[(4-fluorophenyl)methyl-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[4-[(4-fluorophenyl)methyl-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 376.39 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methyl-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136953335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).