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

C22H19IN4O2 — CID 137014293

IUPAC2-[4-[N-(2-iodoethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(N(CCI)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C22H19IN4O2/c1-15-2-4-16(5-3-15)27(13-11-23)17-6-8-18(9-7-17)29-22-25-20-14-24-12-10-19(20)21(28)26-22/h2-10,12,14H,11,13H2,1H3,(H,25,26,28)
InChIKeyMATZLOVUXGWYST-UHFFFAOYSA-N
MW498.32 g/mol
LogP4.99
Rot. Bonds6

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

2-[4-[N-(2-iodoethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137014293) has the molecular formula C22H19IN4O2 and a molecular weight of 498.32 g/mol. Its IUPAC name is 2-[4-[N-(2-iodoethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[N-(2-iodoethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137014293
Molecular FormulaC22H19IN4O2
Molecular Weight498.32 g/mol
Exact Mass498.06
IUPAC Name2-[4-[N-(2-iodoethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(N(CCI)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C22H19IN4O2/c1-15-2-4-16(5-3-15)27(13-11-23)17-6-8-18(9-7-17)29-22-25-20-14-24-12-10-19(20)21(28)26-22/h2-10,12,14H,11,13H2,1H3,(H,25,26,28)
InChIKeyMATZLOVUXGWYST-UHFFFAOYSA-N
XLogP4.99
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.32
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[4-[N-(cyclopropylmethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953255
2-[4-[N-(2-hydroxyethyl)-3-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953263
2-[4-(4-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953216
2-[4-(N-ethyl-4-propan-2-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002302
2-[4-(N-methyl-4-propylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002339
2-[4-(N-methyl-4-propoxyanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 166924385
2-[4-[4-(difluoromethoxy)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953214
2-[4-[4-[(2R)-butan-2-yl]-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002372
2-[4-[(4-fluorophenyl)methyl-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953335
2-[4-[4-(2-methoxyethyl)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002579
2-[4-[4-(1-methoxyethyl)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002387
2-[4-(4-methoxy-N-methylanilino)-2-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137014294

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-(2-iodoethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[N-(2-iodoethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137014293) is 2-[4-[N-(2-iodoethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[N-(2-iodoethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[N-(2-iodoethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is Cc1ccc(N(CCI)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)cc1.
What is the InChIKey of 2-[4-[N-(2-iodoethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MATZLOVUXGWYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IN4O2/c1-15-2-4-16(5-3-15)27(13-11-23)17-6-8-18(9-7-17)29-22-25-20-14-24-12-10-19(20)21(28)26-22/h2-10,12,14H,11,13H2,1H3,(H,25,26,28).
What are the key properties of 2-[4-[N-(2-iodoethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[4-[N-(2-iodoethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 498.32 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-(2-iodoethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137014293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).