4-N-butyl-6-[[2-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine

C19H20F3N5 — CID 166628932

IUPAC4-N-butyl-6-[[2-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc2ccc(Cc3ccccc3C(F)(F)F)nc12
InChIInChI=1S/C19H20F3N5/c1-2-3-10-24-17-16-15(26-18(23)27-17)9-8-13(25-16)11-12-6-4-5-7-14(12)19(20,21)22/h4-9H,2-3,10-11H2,1H3,(H3,23,24,26,27)
InChIKeyKFEHSBJBNFLBJQ-UHFFFAOYSA-N
MW375.40 g/mol
LogP4.43
Rot. Bonds6

About 4-N-butyl-6-[[2-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine

4-N-butyl-6-[[2-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 166628932) has the molecular formula C19H20F3N5 and a molecular weight of 375.40 g/mol. Its IUPAC name is 4-N-butyl-6-[[2-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-[[2-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
PubChem CID166628932
Molecular FormulaC19H20F3N5
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC Name4-N-butyl-6-[[2-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc2ccc(Cc3ccccc3C(F)(F)F)nc12
InChIInChI=1S/C19H20F3N5/c1-2-3-10-24-17-16-15(26-18(23)27-17)9-8-13(25-16)11-12-6-4-5-7-14(12)19(20,21)22/h4-9H,2-3,10-11H2,1H3,(H3,23,24,26,27)
InChIKeyKFEHSBJBNFLBJQ-UHFFFAOYSA-N
XLogP4.43
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-6-[[2-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-[[2-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine (CID 166628932) is 4-N-butyl-6-[[2-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-[[2-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-[[2-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine is CCCCNc1nc(N)nc2ccc(Cc3ccccc3C(F)(F)F)nc12.
What is the InChIKey of 4-N-butyl-6-[[2-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is KFEHSBJBNFLBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5/c1-2-3-10-24-17-16-15(26-18(23)27-17)9-8-13(25-16)11-12-6-4-5-7-14(12)19(20,21)22/h4-9H,2-3,10-11H2,1H3,(H3,23,24,26,27).
What are the key properties of 4-N-butyl-6-[[2-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
4-N-butyl-6-[[2-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 375.40 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-[[2-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 166628932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).