[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclopropyl)methanone

C20H21ClF3N5O2 — CID 155687302

About [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclopropyl)methanone

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclopropyl)methanone (PubChem CID 155687302) has the molecular formula C20H21ClF3N5O2 and a molecular weight of 455.87 g/mol. Its IUPAC name is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclopropyl)methanone.

Molecular Properties

• Compound Name: [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclopropyl)methanone
• PubChem CID: 155687302
• Molecular Formula: C20H21ClF3N5O2
• Molecular Weight: 455.87 g/mol
• Exact Mass: 455.13
• IUPAC Name: [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclopropyl)methanone
• SMILES: COC1(C(=O)N2CCc3nc(Cl)nc(NCc4cc(N)cc(C(F)(F)F)c4)c3C2)CC1
• InChI: InChI=1S/C20H21ClF3N5O2/c1-31-19(3-4-19)17(30)29-5-2-15-14(10-29)16(28-18(21)27-15)26-9-11-6-12(20(22,23)24)8-13(25)7-11/h6-8H,2-5,9-10,25H2,1H3,(H,26,27,28)
• InChIKey: LZMOGNHQLVGYMI-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.87
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclopropyl)methanone?

The IUPAC name of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclopropyl)methanone (CID 155687302) is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclopropyl)methanone.

What is the SMILES notation for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclopropyl)methanone?

The canonical SMILES for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclopropyl)methanone is COC1(C(=O)N2CCc3nc(Cl)nc(NCc4cc(N)cc(C(F)(F)F)c4)c3C2)CC1.

What is the InChIKey of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclopropyl)methanone?

The InChIKey is LZMOGNHQLVGYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N5O2/c1-31-19(3-4-19)17(30)29-5-2-15-14(10-29)16(28-18(21)27-15)26-9-11-6-12(20(22,23)24)8-13(25)7-11/h6-8H,2-5,9-10,25H2,1H3,(H,26,27,28).

What are the key properties of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclopropyl)methanone?

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclopropyl)methanone has a molecular weight of 455.87 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclopropyl)methanone is sourced from PubChem (CID 155687302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).