2-[(1R,5S)-3-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

C16H22N4O2 — CID 174197461

IUPAC2-[(1R,5S)-3-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESCc1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)cc(N2CC[C@@H]2C)n1
InChIInChI=1S/C16H22N4O2/c1-9-3-4-20(9)15-6-14(17-10(2)18-15)19-7-12-11(5-16(21)22)13(12)8-19/h6,9,11-13H,3-5,7-8H2,1-2H3,(H,21,22)/t9-,11?,12-,13+/m0/s1
InChIKeyFHAQILFZAHWZMS-SMHCIBLRSA-N
MW302.38 g/mol
LogP1.54
Rot. Bonds4

About 2-[(1R,5S)-3-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

2-[(1R,5S)-3-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 174197461) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[(1R,5S)-3-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-3-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID174197461
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name2-[(1R,5S)-3-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESCc1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)cc(N2CC[C@@H]2C)n1
InChIInChI=1S/C16H22N4O2/c1-9-3-4-20(9)15-6-14(17-10(2)18-15)19-7-12-11(5-16(21)22)13(12)8-19/h6,9,11-13H,3-5,7-8H2,1-2H3,(H,21,22)/t9-,11?,12-,13+/m0/s1
InChIKeyFHAQILFZAHWZMS-SMHCIBLRSA-N
XLogP1.54
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1R,5S)-3-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-3-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 174197461) is 2-[(1R,5S)-3-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5S)-3-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-3-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is Cc1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)cc(N2CC[C@@H]2C)n1.
What is the InChIKey of 2-[(1R,5S)-3-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is FHAQILFZAHWZMS-SMHCIBLRSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-9-3-4-20(9)15-6-14(17-10(2)18-15)19-7-12-11(5-16(21)22)13(12)8-19/h6,9,11-13H,3-5,7-8H2,1-2H3,(H,21,22)/t9-,11?,12-,13+/m0/s1.
What are the key properties of 2-[(1R,5S)-3-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[(1R,5S)-3-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 302.38 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 174197461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).