2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid

C18H19FN4O3 — CID 118313631

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(F)c1
InChIInChI=1S/C18H19FN4O3/c19-15-3-10(1-2-11(15)9-24)5-20-16-14(17(25)26)6-21-18(22-16)23-7-12-4-13(12)8-23/h1-3,6,12-13,24H,4-5,7-9H2,(H,25,26)(H,20,21,22)
InChIKeyDUEUFUPQPLKLGD-UHFFFAOYSA-N
MW358.37 g/mol
LogP1.87
Rot. Bonds6

About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid (PubChem CID 118313631) has the molecular formula C18H19FN4O3 and a molecular weight of 358.37 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid
PubChem CID118313631
Molecular FormulaC18H19FN4O3
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(F)c1
InChIInChI=1S/C18H19FN4O3/c19-15-3-10(1-2-11(15)9-24)5-20-16-14(17(25)26)6-21-18(22-16)23-7-12-4-13(12)8-23/h1-3,6,12-13,24H,4-5,7-9H2,(H,25,26)(H,20,21,22)
InChIKeyDUEUFUPQPLKLGD-UHFFFAOYSA-N
XLogP1.87
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid (CID 118313631) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(F)c1.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid?
The InChIKey is DUEUFUPQPLKLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3/c19-15-3-10(1-2-11(15)9-24)5-20-16-14(17(25)26)6-21-18(22-16)23-7-12-4-13(12)8-23/h1-3,6,12-13,24H,4-5,7-9H2,(H,25,26)(H,20,21,22).
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid has a molecular weight of 358.37 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118313631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).