4-N-methyl-7-[2-(methylamino)-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C18H16F6N6O2 — CID 15981926

IUPAC4-N-methyl-7-[2-(methylamino)-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCNc1cccc(C(F)(F)F)c1-c1ccc2c(NC)nc(N)nc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15F3N6.C2HF3O2/c1-21-10-5-3-4-9(16(17,18)19)12(10)11-7-6-8-13(22-2)24-15(20)25-14(8)23-11;3-2(4,5)1(6)7/h3-7,21H,1-2H3,(H3,20,22,23,24,25);(H,6,7)
InChIKeySWBJUKUMFDZJPY-UHFFFAOYSA-N
MW462.35 g/mol
LogP4.01
Rot. Bonds3

About 4-N-methyl-7-[2-(methylamino)-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

4-N-methyl-7-[2-(methylamino)-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 15981926) has the molecular formula C18H16F6N6O2 and a molecular weight of 462.35 g/mol. Its IUPAC name is 4-N-methyl-7-[2-(methylamino)-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-N-methyl-7-[2-(methylamino)-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID15981926
Molecular FormulaC18H16F6N6O2
Molecular Weight462.35 g/mol
Exact Mass462.12
IUPAC Name4-N-methyl-7-[2-(methylamino)-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCNc1cccc(C(F)(F)F)c1-c1ccc2c(NC)nc(N)nc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15F3N6.C2HF3O2/c1-21-10-5-3-4-9(16(17,18)19)12(10)11-7-6-8-13(22-2)24-15(20)25-14(8)23-11;3-2(4,5)1(6)7/h3-7,21H,1-2H3,(H3,20,22,23,24,25);(H,6,7)
InChIKeySWBJUKUMFDZJPY-UHFFFAOYSA-N
XLogP4.01
TPSA126.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-7-[2-(methylamino)-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-N-methyl-7-[2-(methylamino)-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 15981926) is 4-N-methyl-7-[2-(methylamino)-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-N-methyl-7-[2-(methylamino)-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-N-methyl-7-[2-(methylamino)-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is CNc1cccc(C(F)(F)F)c1-c1ccc2c(NC)nc(N)nc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N-methyl-7-[2-(methylamino)-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is SWBJUKUMFDZJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6.C2HF3O2/c1-21-10-5-3-4-9(16(17,18)19)12(10)11-7-6-8-13(22-2)24-15(20)25-14(8)23-11;3-2(4,5)1(6)7/h3-7,21H,1-2H3,(H3,20,22,23,24,25);(H,6,7).
What are the key properties of 4-N-methyl-7-[2-(methylamino)-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
4-N-methyl-7-[2-(methylamino)-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 462.35 g/mol, XLogP of 4.01, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-7-[2-(methylamino)-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 15981926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).