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

C21H19ClF3N5O — CID 12004035

IUPAC7-(3-chloro-2-pyridinyl)-2-ethoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2
InChIInChI=1S/C21H19ClF3N5O/c1-2-31-20-28-17-12-30(19-16(22)4-3-10-26-19)11-9-15(17)18(29-20)27-14-7-5-13(6-8-14)21(23,24)25/h3-8,10H,2,9,11-12H2,1H3,(H,27,28,29)
InChIKeyIKBBIUPOCDMVFV-UHFFFAOYSA-N
MW449.86 g/mol
LogP5.25
Rot. Bonds5

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

7-(3-chloro-2-pyridinyl)-2-ethoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 12004035) has the molecular formula C21H19ClF3N5O and a molecular weight of 449.86 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-2-ethoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-2-pyridinyl)-2-ethoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID12004035
Molecular FormulaC21H19ClF3N5O
Molecular Weight449.86 g/mol
Exact Mass449.12
IUPAC Name7-(3-chloro-2-pyridinyl)-2-ethoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2
InChIInChI=1S/C21H19ClF3N5O/c1-2-31-20-28-17-12-30(19-16(22)4-3-10-26-19)11-9-15(17)18(29-20)27-14-7-5-13(6-8-14)21(23,24)25/h3-8,10H,2,9,11-12H2,1H3,(H,27,28,29)
InChIKeyIKBBIUPOCDMVFV-UHFFFAOYSA-N
XLogP5.25
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.86
LogP ≤ 55.25
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-ethoxy-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-ethoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 12004035) is 7-(3-chloro-2-pyridinyl)-2-ethoxy-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-ethoxy-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-ethoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is CCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2.
What is the InChIKey of 7-(3-chloro-2-pyridinyl)-2-ethoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is IKBBIUPOCDMVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O/c1-2-31-20-28-17-12-30(19-16(22)4-3-10-26-19)11-9-15(17)18(29-20)27-14-7-5-13(6-8-14)21(23,24)25/h3-8,10H,2,9,11-12H2,1H3,(H,27,28,29).
What are the key properties of 7-(3-chloro-2-pyridinyl)-2-ethoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
7-(3-chloro-2-pyridinyl)-2-ethoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 449.86 g/mol, XLogP of 5.25, 5 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-ethoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 12004035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).