2-[4-(4-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

C20H16N4O2 — CID 136953216

IUPAC2-[4-(4-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(Nc2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C20H16N4O2/c1-13-2-4-14(5-3-13)22-15-6-8-16(9-7-15)26-20-23-18-12-21-11-10-17(18)19(25)24-20/h2-12,22H,1H3,(H,23,24,25)
InChIKeyMTBCFKYLJXANJT-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.16
Rot. Bonds4

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

2-[4-(4-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136953216) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[4-(4-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(4-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136953216
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name2-[4-(4-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(Nc2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C20H16N4O2/c1-13-2-4-14(5-3-13)22-15-6-8-16(9-7-15)26-20-23-18-12-21-11-10-17(18)19(25)24-20/h2-12,22H,1H3,(H,23,24,25)
InChIKeyMTBCFKYLJXANJT-UHFFFAOYSA-N
XLogP4.16
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[4-[N-methyl-4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]anilino]phenyl]cyclopropanecarboxamide
CID 136953960
2-[4-[4-(difluoromethoxy)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953214
2-(1-methylindol-5-yl)oxy-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002268
2-[4-(N-methyl-4-propylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002339
2-[4-[4-(1-methoxyethyl)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002387
2-[4-(N-methyl-4-propoxyanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 166924385
2-[4-[N-(2-hydroxyethyl)-3-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953263
2-[4-(1,3-dihydroisoindol-2-yl)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953399
2-[4-(N-ethyl-4-propan-2-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002302
2-[4-[(3-methoxyphenyl)methyl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 145046641

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(4-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136953216) is 2-[4-(4-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(4-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(4-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is Cc1ccc(Nc2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)cc1.
What is the InChIKey of 2-[4-(4-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MTBCFKYLJXANJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-13-2-4-14(5-3-13)22-15-6-8-16(9-7-15)26-20-23-18-12-21-11-10-17(18)19(25)24-20/h2-12,22H,1H3,(H,23,24,25).
What are the key properties of 2-[4-(4-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[4-(4-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 344.37 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136953216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).