2-[3-[(2-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]pyrimidin-4-amine

C19H18FN5 — CID 53390979

IUPAC2-[3-[(2-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]pyrimidin-4-amine
SMILESNc1ccnc(-c2nn(Cc3ccccc3F)c3c2C2CCC3C2)n1
InChIInChI=1S/C19H18FN5/c20-14-4-2-1-3-13(14)10-25-18-12-6-5-11(9-12)16(18)17(24-25)19-22-8-7-15(21)23-19/h1-4,7-8,11-12H,5-6,9-10H2,(H2,21,22,23)
InChIKeyKSXXJLUTYBZNEW-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.47
Rot. Bonds3

About 2-[3-[(2-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]pyrimidin-4-amine

2-[3-[(2-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]pyrimidin-4-amine (PubChem CID 53390979) has the molecular formula C19H18FN5 and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-[(2-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]pyrimidin-4-amine
PubChem CID53390979
Molecular FormulaC19H18FN5
Molecular Weight335.39 g/mol
Exact Mass335.15
IUPAC Name2-[3-[(2-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]pyrimidin-4-amine
SMILESNc1ccnc(-c2nn(Cc3ccccc3F)c3c2C2CCC3C2)n1
InChIInChI=1S/C19H18FN5/c20-14-4-2-1-3-13(14)10-25-18-12-6-5-11(9-12)16(18)17(24-25)19-22-8-7-15(21)23-19/h1-4,7-8,11-12H,5-6,9-10H2,(H2,21,22,23)
InChIKeyKSXXJLUTYBZNEW-UHFFFAOYSA-N
XLogP3.47
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]pyrimidin-4-amine?
The IUPAC name of 2-[3-[(2-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]pyrimidin-4-amine (CID 53390979) is 2-[3-[(2-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[3-[(2-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[3-[(2-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]pyrimidin-4-amine is Nc1ccnc(-c2nn(Cc3ccccc3F)c3c2C2CCC3C2)n1.
What is the InChIKey of 2-[3-[(2-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]pyrimidin-4-amine?
The InChIKey is KSXXJLUTYBZNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5/c20-14-4-2-1-3-13(14)10-25-18-12-6-5-11(9-12)16(18)17(24-25)19-22-8-7-15(21)23-19/h1-4,7-8,11-12H,5-6,9-10H2,(H2,21,22,23).
What are the key properties of 2-[3-[(2-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]pyrimidin-4-amine?
2-[3-[(2-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]pyrimidin-4-amine has a molecular weight of 335.39 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-fluorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 53390979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).