N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C16H19FN6O2 — CID 138000165

IUPACN-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESNC(=O)C(CNC(=O)c1nc2n(n1)CCCN2)Cc1ccc(F)cc1
InChIInChI=1S/C16H19FN6O2/c17-12-4-2-10(3-5-12)8-11(13(18)24)9-20-15(25)14-21-16-19-6-1-7-23(16)22-14/h2-5,11H,1,6-9H2,(H2,18,24)(H,20,25)(H,19,21,22)
InChIKeyXBPNDJGMTNBHKS-UHFFFAOYSA-N
MW346.37 g/mol
LogP0.31
Rot. Bonds6

About N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 138000165) has the molecular formula C16H19FN6O2 and a molecular weight of 346.37 g/mol. Its IUPAC name is N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID138000165
Molecular FormulaC16H19FN6O2
Molecular Weight346.37 g/mol
Exact Mass346.16
IUPAC NameN-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESNC(=O)C(CNC(=O)c1nc2n(n1)CCCN2)Cc1ccc(F)cc1
InChIInChI=1S/C16H19FN6O2/c17-12-4-2-10(3-5-12)8-11(13(18)24)9-20-15(25)14-21-16-19-6-1-7-23(16)22-14/h2-5,11H,1,6-9H2,(H2,18,24)(H,20,25)(H,19,21,22)
InChIKeyXBPNDJGMTNBHKS-UHFFFAOYSA-N
XLogP0.31
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 138000165) is N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is NC(=O)C(CNC(=O)c1nc2n(n1)CCCN2)Cc1ccc(F)cc1.
What is the InChIKey of N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is XBPNDJGMTNBHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6O2/c17-12-4-2-10(3-5-12)8-11(13(18)24)9-20-15(25)14-21-16-19-6-1-7-23(16)22-14/h2-5,11H,1,6-9H2,(H2,18,24)(H,20,25)(H,19,21,22).
What are the key properties of N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 346.37 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 138000165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).