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

C16H22N4O2 — CID 174197628

IUPAC2-[3-[4-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESCc1cc(N2CC[C@@H]2C)nc(N2CC3C(CC(=O)O)C3C2)n1
InChIInChI=1S/C16H22N4O2/c1-9-5-14(20-4-3-10(20)2)18-16(17-9)19-7-12-11(6-15(21)22)13(12)8-19/h5,10-13H,3-4,6-8H2,1-2H3,(H,21,22)/t10-,11?,12?,13?/m0/s1
InChIKeyNJVMRNSETVGZBM-DCNVRKPOSA-N
MW302.38 g/mol
LogP1.54
Rot. Bonds4

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

2-[3-[4-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 174197628) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[3-[4-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID174197628
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name2-[3-[4-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESCc1cc(N2CC[C@@H]2C)nc(N2CC3C(CC(=O)O)C3C2)n1
InChIInChI=1S/C16H22N4O2/c1-9-5-14(20-4-3-10(20)2)18-16(17-9)19-7-12-11(6-15(21)22)13(12)8-19/h5,10-13H,3-4,6-8H2,1-2H3,(H,21,22)/t10-,11?,12?,13?/m0/s1
InChIKeyNJVMRNSETVGZBM-DCNVRKPOSA-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-[3-[4-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid with MolForge

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Related Compounds

Ketohexokinase inhibitor 1
CID 129278694
US10174007, Example 5
CID 129278758
methyl 2-(rel-(1R,5S,6r)-3-(2-((S)-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl)acetate
CID 129303147
(3S*,4S*)-4-cyclopropyl-1-[4-methyl-6-(methylamino)-2-pyrimidinyl]-3-pyrrolidinecarboxylic acid
CID 72934948
US10174007, Example 6
CID 129278511
US10174007, Example 24
CID 129278696
US11634410, Example 47
CID 129303148
US11634410, Example 14
CID 129309712
US11634410, Example 20
CID 129309715
US11634410, Example 28
CID 129309718
US11634410, Example 17
CID 129309719
US11634410, Example 26
CID 129309721

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of 2-[3-[4-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 174197628) is 2-[3-[4-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for 2-[3-[4-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is Cc1cc(N2CC[C@@H]2C)nc(N2CC3C(CC(=O)O)C3C2)n1.
What is the InChIKey of 2-[3-[4-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is NJVMRNSETVGZBM-DCNVRKPOSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-9-5-14(20-4-3-10(20)2)18-16(17-9)19-7-12-11(6-15(21)22)13(12)8-19/h5,10-13H,3-4,6-8H2,1-2H3,(H,21,22)/t10-,11?,12?,13?/m0/s1.
What are the key properties of 2-[3-[4-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[3-[4-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-2-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-[3-[4-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 174197628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).