[1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl] carbamate

C27H25N7O4 — CID 175331765

About [1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl] carbamate

[1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl] carbamate (PubChem CID 175331765) has the molecular formula C27H25N7O4 and a molecular weight of 511.54 g/mol. Its IUPAC name is [1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl] carbamate.

Molecular Properties

• Compound Name: [1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl] carbamate
• PubChem CID: 175331765
• Molecular Formula: C27H25N7O4
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.20
• IUPAC Name: [1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl] carbamate
• SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(C(=O)C(C)OC(N)=O)CC2
• InChI: InChI=1S/C27H25N7O4/c1-15-10-19(13-29)11-16(2)23(15)38-24-21-14-34(25(35)17(3)37-26(30)36)9-8-22(21)32-27(33-24)31-20-6-4-18(12-28)5-7-20/h4-7,10-11,17H,8-9,14H2,1-3H3,(H2,30,36)(H,31,32,33)
• InChIKey: LGCFCVRKOKKFNM-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 167.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl] carbamate?

The IUPAC name of [1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl] carbamate (CID 175331765) is [1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl] carbamate.

What is the SMILES notation for [1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl] carbamate?

The canonical SMILES for [1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl] carbamate is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(C(=O)C(C)OC(N)=O)CC2.

What is the InChIKey of [1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl] carbamate?

The InChIKey is LGCFCVRKOKKFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O4/c1-15-10-19(13-29)11-16(2)23(15)38-24-21-14-34(25(35)17(3)37-26(30)36)9-8-22(21)32-27(33-24)31-20-6-4-18(12-28)5-7-20/h4-7,10-11,17H,8-9,14H2,1-3H3,(H2,30,36)(H,31,32,33).

What are the key properties of [1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl] carbamate?

[1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl] carbamate has a molecular weight of 511.54 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl] carbamate is sourced from PubChem (CID 175331765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).