7-benzyl-4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C20H16ClF3N4 — CID 18456543

IUPAC7-benzyl-4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESFC(F)(F)c1ccc(-c2nc(Cl)c3c(n2)CN(Cc2ccccc2)CC3)cn1
InChIInChI=1S/C20H16ClF3N4/c21-18-15-8-9-28(11-13-4-2-1-3-5-13)12-16(15)26-19(27-18)14-6-7-17(25-10-14)20(22,23)24/h1-7,10H,8-9,11-12H2
InChIKeyGUBITNMAJFXNIM-UHFFFAOYSA-N
MW404.82 g/mol
LogP4.77
Rot. Bonds3

About 7-benzyl-4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

7-benzyl-4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 18456543) has the molecular formula C20H16ClF3N4 and a molecular weight of 404.82 g/mol. Its IUPAC name is 7-benzyl-4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name7-benzyl-4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
PubChem CID18456543
Molecular FormulaC20H16ClF3N4
Molecular Weight404.82 g/mol
Exact Mass404.10
IUPAC Name7-benzyl-4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESFC(F)(F)c1ccc(-c2nc(Cl)c3c(n2)CN(Cc2ccccc2)CC3)cn1
InChIInChI=1S/C20H16ClF3N4/c21-18-15-8-9-28(11-13-4-2-1-3-5-13)12-16(15)26-19(27-18)14-6-7-17(25-10-14)20(22,23)24/h1-7,10H,8-9,11-12H2
InChIKeyGUBITNMAJFXNIM-UHFFFAOYSA-N
XLogP4.77
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.82
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The IUPAC name of 7-benzyl-4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 18456543) is 7-benzyl-4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 7-benzyl-4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The canonical SMILES for 7-benzyl-4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is FC(F)(F)c1ccc(-c2nc(Cl)c3c(n2)CN(Cc2ccccc2)CC3)cn1.
What is the InChIKey of 7-benzyl-4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The InChIKey is GUBITNMAJFXNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4/c21-18-15-8-9-28(11-13-4-2-1-3-5-13)12-16(15)26-19(27-18)14-6-7-17(25-10-14)20(22,23)24/h1-7,10H,8-9,11-12H2.
What are the key properties of 7-benzyl-4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
7-benzyl-4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 404.82 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 18456543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).