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

C24H22N4O2 — CID 136953255

IUPAC2-[4-[N-(cyclopropylmethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(N(CC2CC2)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C24H22N4O2/c1-16-2-6-18(7-3-16)28(15-17-4-5-17)19-8-10-20(11-9-19)30-24-26-22-14-25-13-12-21(22)23(29)27-24/h2-3,6-14,17H,4-5,15H2,1H3,(H,26,27,29)
InChIKeySKMPXUMLWWWHGO-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.97
Rot. Bonds6

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

2-[4-[N-(cyclopropylmethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136953255) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[4-[N-(cyclopropylmethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[N-(cyclopropylmethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136953255
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name2-[4-[N-(cyclopropylmethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(N(CC2CC2)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C24H22N4O2/c1-16-2-6-18(7-3-16)28(15-17-4-5-17)19-8-10-20(11-9-19)30-24-26-22-14-25-13-12-21(22)23(29)27-24/h2-3,6-14,17H,4-5,15H2,1H3,(H,26,27,29)
InChIKeySKMPXUMLWWWHGO-UHFFFAOYSA-N
XLogP4.97
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-(cyclopropylmethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[N-(cyclopropylmethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136953255) is 2-[4-[N-(cyclopropylmethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[N-(cyclopropylmethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[N-(cyclopropylmethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is Cc1ccc(N(CC2CC2)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)cc1.
What is the InChIKey of 2-[4-[N-(cyclopropylmethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is SKMPXUMLWWWHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-16-2-6-18(7-3-16)28(15-17-4-5-17)19-8-10-20(11-9-19)30-24-26-22-14-25-13-12-21(22)23(29)27-24/h2-3,6-14,17H,4-5,15H2,1H3,(H,26,27,29).
What are the key properties of 2-[4-[N-(cyclopropylmethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[4-[N-(cyclopropylmethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 398.47 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-(cyclopropylmethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136953255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).