2-[2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride

C18H29Cl2N7O — CID 154895356

About 2-[2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride

2-[2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride (PubChem CID 154895356) has the molecular formula C18H29Cl2N7O and a molecular weight of 430.38 g/mol. Its IUPAC name is 2-[2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride.

Molecular Properties

• Compound Name: 2-[2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride
• PubChem CID: 154895356
• Molecular Formula: C18H29Cl2N7O
• Molecular Weight: 430.38 g/mol
• Exact Mass: 429.18
• IUPAC Name: 2-[2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride
• SMILES: CCCCc1nc(C)cc(NCCNc2nc3c(c(=O)[nH]2)CCNC3)n1.Cl.Cl
• InChI: InChI=1S/C18H27N7O.2ClH/c1-3-4-5-15-22-12(2)10-16(24-15)20-8-9-21-18-23-14-11-19-7-6-13(14)17(26)25-18;;/h10,19H,3-9,11H2,1-2H3,(H,20,22,24)(H2,21,23,25,26);2*1H
• InChIKey: LBZLBSLYQIRXRR-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 107.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.38
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride?

The IUPAC name of 2-[2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride (CID 154895356) is 2-[2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride.

What is the SMILES notation for 2-[2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride?

The canonical SMILES for 2-[2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride is CCCCc1nc(C)cc(NCCNc2nc3c(c(=O)[nH]2)CCNC3)n1.Cl.Cl.

What is the InChIKey of 2-[2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride?

The InChIKey is LBZLBSLYQIRXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O.2ClH/c1-3-4-5-15-22-12(2)10-16(24-15)20-8-9-21-18-23-14-11-19-7-6-13(14)17(26)25-18;;/h10,19H,3-9,11H2,1-2H3,(H,20,22,24)(H2,21,23,25,26);2*1H.

What are the key properties of 2-[2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride?

2-[2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride has a molecular weight of 430.38 g/mol, XLogP of 2.22, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride is sourced from PubChem (CID 154895356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).