7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C22H21ClF3N5O — CID 11363249

IUPAC7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCCOCc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2
InChIInChI=1S/C22H21ClF3N5O/c1-2-32-13-19-29-18-12-31(21-17(23)4-3-10-27-21)11-9-16(18)20(30-19)28-15-7-5-14(6-8-15)22(24,25)26/h3-8,10H,2,9,11-13H2,1H3,(H,28,29,30)
InChIKeyFPIJVGBGALZEPX-UHFFFAOYSA-N
MW463.89 g/mol
LogP5.39
Rot. Bonds6

About 7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 11363249) has the molecular formula C22H21ClF3N5O and a molecular weight of 463.89 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID11363249
Molecular FormulaC22H21ClF3N5O
Molecular Weight463.89 g/mol
Exact Mass463.14
IUPAC Name7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCCOCc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2
InChIInChI=1S/C22H21ClF3N5O/c1-2-32-13-19-29-18-12-31(21-17(23)4-3-10-27-21)11-9-16(18)20(30-19)28-15-7-5-14(6-8-15)22(24,25)26/h3-8,10H,2,9,11-13H2,1H3,(H,28,29,30)
InChIKeyFPIJVGBGALZEPX-UHFFFAOYSA-N
XLogP5.39
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.89
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 11363249) is 7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is CCOCc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2.
What is the InChIKey of 7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is FPIJVGBGALZEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O/c1-2-32-13-19-29-18-12-31(21-17(23)4-3-10-27-21)11-9-16(18)20(30-19)28-15-7-5-14(6-8-15)22(24,25)26/h3-8,10H,2,9,11-13H2,1H3,(H,28,29,30).
What are the key properties of 7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 463.89 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11363249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).