2-[[4-[4-(1-methoxypropan-2-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one

C25H26N4O2 — CID 137072374

IUPAC2-[[4-[4-(1-methoxypropan-2-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOCC(C)c1ccc(N(C)c2ccc(Cc3nc4cnccc4c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C25H26N4O2/c1-17(16-31-3)19-6-10-21(11-7-19)29(2)20-8-4-18(5-9-20)14-24-27-23-15-26-13-12-22(23)25(30)28-24/h4-13,15,17H,14,16H2,1-3H3,(H,27,28,30)
InChIKeyCDDOTRXPNXUTBK-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.43
Rot. Bonds7

About 2-[[4-[4-(1-methoxypropan-2-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[[4-[4-(1-methoxypropan-2-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137072374) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[[4-[4-(1-methoxypropan-2-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-[4-(1-methoxypropan-2-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137072374
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name2-[[4-[4-(1-methoxypropan-2-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOCC(C)c1ccc(N(C)c2ccc(Cc3nc4cnccc4c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C25H26N4O2/c1-17(16-31-3)19-6-10-21(11-7-19)29(2)20-8-4-18(5-9-20)14-24-27-23-15-26-13-12-22(23)25(30)28-24/h4-13,15,17H,14,16H2,1-3H3,(H,27,28,30)
InChIKeyCDDOTRXPNXUTBK-UHFFFAOYSA-N
XLogP4.43
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(1-methoxypropan-2-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-[4-(1-methoxypropan-2-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137072374) is 2-[[4-[4-(1-methoxypropan-2-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-[4-(1-methoxypropan-2-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-[4-(1-methoxypropan-2-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one is COCC(C)c1ccc(N(C)c2ccc(Cc3nc4cnccc4c(=O)[nH]3)cc2)cc1.
What is the InChIKey of 2-[[4-[4-(1-methoxypropan-2-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is CDDOTRXPNXUTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-17(16-31-3)19-6-10-21(11-7-19)29(2)20-8-4-18(5-9-20)14-24-27-23-15-26-13-12-22(23)25(30)28-24/h4-13,15,17H,14,16H2,1-3H3,(H,27,28,30).
What are the key properties of 2-[[4-[4-(1-methoxypropan-2-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[[4-[4-(1-methoxypropan-2-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 414.51 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(1-methoxypropan-2-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137072374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).