N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine

C16H18F3N5 — CID 155687791

IUPACN-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
SMILESCc1nc2c(c(NCc3cc(N)cc(C(F)(F)F)c3)n1)CNCC2
InChIInChI=1S/C16H18F3N5/c1-9-23-14-2-3-21-8-13(14)15(24-9)22-7-10-4-11(16(17,18)19)6-12(20)5-10/h4-6,21H,2-3,7-8,20H2,1H3,(H,22,23,24)
InChIKeyMXTNIEWBIQMTQZ-UHFFFAOYSA-N
MW337.35 g/mol
LogP2.64
Rot. Bonds3

About N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine

N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine (PubChem CID 155687791) has the molecular formula C16H18F3N5 and a molecular weight of 337.35 g/mol. Its IUPAC name is N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
PubChem CID155687791
Molecular FormulaC16H18F3N5
Molecular Weight337.35 g/mol
Exact Mass337.15
IUPAC NameN-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
SMILESCc1nc2c(c(NCc3cc(N)cc(C(F)(F)F)c3)n1)CNCC2
InChIInChI=1S/C16H18F3N5/c1-9-23-14-2-3-21-8-13(14)15(24-9)22-7-10-4-11(16(17,18)19)6-12(20)5-10/h4-6,21H,2-3,7-8,20H2,1H3,(H,22,23,24)
InChIKeyMXTNIEWBIQMTQZ-UHFFFAOYSA-N
XLogP2.64
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine (CID 155687791) is N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine is Cc1nc2c(c(NCc3cc(N)cc(C(F)(F)F)c3)n1)CNCC2.
What is the InChIKey of N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is MXTNIEWBIQMTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5/c1-9-23-14-2-3-21-8-13(14)15(24-9)22-7-10-4-11(16(17,18)19)6-12(20)5-10/h4-6,21H,2-3,7-8,20H2,1H3,(H,22,23,24).
What are the key properties of N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?
N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 337.35 g/mol, XLogP of 2.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155687791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).