N-(4-chloro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C16H12ClF3N4O2 — CID 56587839

IUPACN-(4-chloro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1cc(Nc2ncnc3cccnc23)ccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C14H11ClN4.C2HF3O2/c1-9-7-10(4-5-11(9)15)19-14-13-12(17-8-18-14)3-2-6-16-13;3-2(4,5)1(6)7/h2-8H,1H3,(H,17,18,19);(H,6,7)
InChIKeyGECNCWUZAUJWLO-UHFFFAOYSA-N
MW384.75 g/mol
LogP4.36
Rot. Bonds2

About N-(4-chloro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

N-(4-chloro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 56587839) has the molecular formula C16H12ClF3N4O2 and a molecular weight of 384.75 g/mol. Its IUPAC name is N-(4-chloro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-chloro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID56587839
Molecular FormulaC16H12ClF3N4O2
Molecular Weight384.75 g/mol
Exact Mass384.06
IUPAC NameN-(4-chloro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1cc(Nc2ncnc3cccnc23)ccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C14H11ClN4.C2HF3O2/c1-9-7-10(4-5-11(9)15)19-14-13-12(17-8-18-14)3-2-6-16-13;3-2(4,5)1(6)7/h2-8H,1H3,(H,17,18,19);(H,6,7)
InChIKeyGECNCWUZAUJWLO-UHFFFAOYSA-N
XLogP4.36
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.75
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-chloro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 56587839) is N-(4-chloro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-chloro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-chloro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is Cc1cc(Nc2ncnc3cccnc23)ccc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-chloro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is GECNCWUZAUJWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4.C2HF3O2/c1-9-7-10(4-5-11(9)15)19-14-13-12(17-8-18-14)3-2-6-16-13;3-2(4,5)1(6)7/h2-8H,1H3,(H,17,18,19);(H,6,7).
What are the key properties of N-(4-chloro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
N-(4-chloro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 384.75 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56587839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).