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

C21H19ClF3N5 — CID 59346498

IUPACN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
SMILESCc1ccc(N2CCc3ncnc(NCc4cc(C(F)(F)F)ccc4Cl)c3C2)nc1
InChIInChI=1S/C21H19ClF3N5/c1-13-2-5-19(26-9-13)30-7-6-18-16(11-30)20(29-12-28-18)27-10-14-8-15(21(23,24)25)3-4-17(14)22/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,27,28,29)
InChIKeyOIDHKHPPSLPGRX-UHFFFAOYSA-N
MW433.87 g/mol
LogP5.03
Rot. Bonds4

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

N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 59346498) has the molecular formula C21H19ClF3N5 and a molecular weight of 433.87 g/mol. Its IUPAC name is N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
PubChem CID59346498
Molecular FormulaC21H19ClF3N5
Molecular Weight433.87 g/mol
Exact Mass433.13
IUPAC NameN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
SMILESCc1ccc(N2CCc3ncnc(NCc4cc(C(F)(F)F)ccc4Cl)c3C2)nc1
InChIInChI=1S/C21H19ClF3N5/c1-13-2-5-19(26-9-13)30-7-6-18-16(11-30)20(29-12-28-18)27-10-14-8-15(21(23,24)25)3-4-17(14)22/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,27,28,29)
InChIKeyOIDHKHPPSLPGRX-UHFFFAOYSA-N
XLogP5.03
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.87
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (CID 59346498) is N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is Cc1ccc(N2CCc3ncnc(NCc4cc(C(F)(F)F)ccc4Cl)c3C2)nc1.
What is the InChIKey of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is OIDHKHPPSLPGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5/c1-13-2-5-19(26-9-13)30-7-6-18-16(11-30)20(29-12-28-18)27-10-14-8-15(21(23,24)25)3-4-17(14)22/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,27,28,29).
What are the key properties of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 433.87 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 59346498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).