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

C21H23ClF3N5O3 — CID 155687072

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

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hydroxyoxan-4-yl)methanone (PubChem CID 155687072) has the molecular formula C21H23ClF3N5O3 and a molecular weight of 485.89 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]-(4-hydroxyoxan-4-yl)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]-(4-hydroxyoxan-4-yl)methanone
• PubChem CID: 155687072
• Molecular Formula: C21H23ClF3N5O3
• Molecular Weight: 485.89 g/mol
• Exact Mass: 485.14
• IUPAC Name: [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hydroxyoxan-4-yl)methanone
• SMILES: Nc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C2(O)CCOCC2)CC3)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H23ClF3N5O3/c22-19-28-16-1-4-30(18(31)20(32)2-5-33-6-3-20)11-15(16)17(29-19)27-10-12-7-13(21(23,24)25)9-14(26)8-12/h7-9,32H,1-6,10-11,26H2,(H,27,28,29)
• InChIKey: PXIXTGWCMCPRJL-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.89
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-(4-hydroxyoxan-4-yl)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]-(4-hydroxyoxan-4-yl)methanone (CID 155687072) is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hydroxyoxan-4-yl)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]-(4-hydroxyoxan-4-yl)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]-(4-hydroxyoxan-4-yl)methanone is Nc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C2(O)CCOCC2)CC3)cc(C(F)(F)F)c1.

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]-(4-hydroxyoxan-4-yl)methanone?

The InChIKey is PXIXTGWCMCPRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O3/c22-19-28-16-1-4-30(18(31)20(32)2-5-33-6-3-20)11-15(16)17(29-19)27-10-12-7-13(21(23,24)25)9-14(26)8-12/h7-9,32H,1-6,10-11,26H2,(H,27,28,29).

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]-(4-hydroxyoxan-4-yl)methanone?

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hydroxyoxan-4-yl)methanone has a molecular weight of 485.89 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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]-(4-hydroxyoxan-4-yl)methanone is sourced from PubChem (CID 155687072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).