2-(ethylamino)-9-methyl-6-[3-[3-(methylamino)propoxymethyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;thiophene

C25H34N6O2S — CID 145396015

About 2-(ethylamino)-9-methyl-6-[3-[3-(methylamino)propoxymethyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;thiophene

2-(ethylamino)-9-methyl-6-[3-[3-(methylamino)propoxymethyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;thiophene (PubChem CID 145396015) has the molecular formula C25H34N6O2S and a molecular weight of 482.65 g/mol. Its IUPAC name is 2-(ethylamino)-9-methyl-6-[3-[3-(methylamino)propoxymethyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;thiophene.

Molecular Properties

• Compound Name: 2-(ethylamino)-9-methyl-6-[3-[3-(methylamino)propoxymethyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;thiophene
• PubChem CID: 145396015
• Molecular Formula: C25H34N6O2S
• Molecular Weight: 482.65 g/mol
• Exact Mass: 482.25
• IUPAC Name: 2-(ethylamino)-9-methyl-6-[3-[3-(methylamino)propoxymethyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;thiophene
• SMILES: CCNc1ncc2c(n1)N(C)CCN(c1cccc(COCCCNC)c1)C2=O.c1ccsc1
• InChI: InChI=1S/C21H30N6O2.C4H4S/c1-4-23-21-24-14-18-19(25-21)26(3)10-11-27(20(18)28)17-8-5-7-16(13-17)15-29-12-6-9-22-2;1-2-4-5-3-1/h5,7-8,13-14,22H,4,6,9-12,15H2,1-3H3,(H,23,24,25);1-4H
• InChIKey: QQDDLNUEZCQJRN-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.65
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-9-methyl-6-[3-[3-(methylamino)propoxymethyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;thiophene?

The IUPAC name of 2-(ethylamino)-9-methyl-6-[3-[3-(methylamino)propoxymethyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;thiophene (CID 145396015) is 2-(ethylamino)-9-methyl-6-[3-[3-(methylamino)propoxymethyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;thiophene.

What is the SMILES notation for 2-(ethylamino)-9-methyl-6-[3-[3-(methylamino)propoxymethyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;thiophene?

The canonical SMILES for 2-(ethylamino)-9-methyl-6-[3-[3-(methylamino)propoxymethyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;thiophene is CCNc1ncc2c(n1)N(C)CCN(c1cccc(COCCCNC)c1)C2=O.c1ccsc1.

What is the InChIKey of 2-(ethylamino)-9-methyl-6-[3-[3-(methylamino)propoxymethyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;thiophene?

The InChIKey is QQDDLNUEZCQJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2.C4H4S/c1-4-23-21-24-14-18-19(25-21)26(3)10-11-27(20(18)28)17-8-5-7-16(13-17)15-29-12-6-9-22-2;1-2-4-5-3-1/h5,7-8,13-14,22H,4,6,9-12,15H2,1-3H3,(H,23,24,25);1-4H.

What are the key properties of 2-(ethylamino)-9-methyl-6-[3-[3-(methylamino)propoxymethyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;thiophene?

2-(ethylamino)-9-methyl-6-[3-[3-(methylamino)propoxymethyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;thiophene has a molecular weight of 482.65 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(ethylamino)-9-methyl-6-[3-[3-(methylamino)propoxymethyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;thiophene is sourced from PubChem (CID 145396015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).