N'-[N'-[6-benzyl-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]carbamimidoyl]ethanimidamide

C24H24F3N7 — CID 142127293

IUPACN'-[N'-[6-benzyl-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]carbamimidoyl]ethanimidamide
SMILESC/C(N)=N/C(N)=N/c1nc(-c2ccccc2C(F)(F)F)nc2c1CN(Cc1ccccc1)CC2
InChIInChI=1S/C24H24F3N7/c1-15(28)30-23(29)33-22-18-14-34(13-16-7-3-2-4-8-16)12-11-20(18)31-21(32-22)17-9-5-6-10-19(17)24(25,26)27/h2-10H,11-14H2,1H3,(H4,28,29,30,31,32,33)
InChIKeyDDFZXNVQAXCZSY-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.04
Rot. Bonds4

About N'-[N'-[6-benzyl-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]carbamimidoyl]ethanimidamide

N'-[N'-[6-benzyl-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]carbamimidoyl]ethanimidamide (PubChem CID 142127293) has the molecular formula C24H24F3N7 and a molecular weight of 467.50 g/mol. Its IUPAC name is N'-[N'-[6-benzyl-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]carbamimidoyl]ethanimidamide.

Molecular Properties

Compound NameN'-[N'-[6-benzyl-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]carbamimidoyl]ethanimidamide
PubChem CID142127293
Molecular FormulaC24H24F3N7
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC NameN'-[N'-[6-benzyl-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]carbamimidoyl]ethanimidamide
SMILESC/C(N)=N/C(N)=N/c1nc(-c2ccccc2C(F)(F)F)nc2c1CN(Cc1ccccc1)CC2
InChIInChI=1S/C24H24F3N7/c1-15(28)30-23(29)33-22-18-14-34(13-16-7-3-2-4-8-16)12-11-20(18)31-21(32-22)17-9-5-6-10-19(17)24(25,26)27/h2-10H,11-14H2,1H3,(H4,28,29,30,31,32,33)
InChIKeyDDFZXNVQAXCZSY-UHFFFAOYSA-N
XLogP4.04
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[N'-[6-benzyl-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]carbamimidoyl]ethanimidamide?
The IUPAC name of N'-[N'-[6-benzyl-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]carbamimidoyl]ethanimidamide (CID 142127293) is N'-[N'-[6-benzyl-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]carbamimidoyl]ethanimidamide.
What is the SMILES notation for N'-[N'-[6-benzyl-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]carbamimidoyl]ethanimidamide?
The canonical SMILES for N'-[N'-[6-benzyl-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]carbamimidoyl]ethanimidamide is C/C(N)=N/C(N)=N/c1nc(-c2ccccc2C(F)(F)F)nc2c1CN(Cc1ccccc1)CC2.
What is the InChIKey of N'-[N'-[6-benzyl-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]carbamimidoyl]ethanimidamide?
The InChIKey is DDFZXNVQAXCZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7/c1-15(28)30-23(29)33-22-18-14-34(13-16-7-3-2-4-8-16)12-11-20(18)31-21(32-22)17-9-5-6-10-19(17)24(25,26)27/h2-10H,11-14H2,1H3,(H4,28,29,30,31,32,33).
What are the key properties of N'-[N'-[6-benzyl-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]carbamimidoyl]ethanimidamide?
N'-[N'-[6-benzyl-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]carbamimidoyl]ethanimidamide has a molecular weight of 467.50 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[6-benzyl-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]carbamimidoyl]ethanimidamide is sourced from PubChem (CID 142127293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).