4-methyl-2-[(4-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methylamino]pyrimidine-5-carboxylic acid

C13H17N3O3 — CID 166258659

IUPAC4-methyl-2-[(4-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methylamino]pyrimidine-5-carboxylic acid
SMILESCc1nc(NCC23CC(C)(CO2)C3)ncc1C(=O)O
InChIInChI=1S/C13H17N3O3/c1-8-9(10(17)18)3-14-11(16-8)15-6-13-4-12(2,5-13)7-19-13/h3H,4-7H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyCCRIWWKRBRKKLB-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.46
Rot. Bonds4

About 4-methyl-2-[(4-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methylamino]pyrimidine-5-carboxylic acid

4-methyl-2-[(4-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methylamino]pyrimidine-5-carboxylic acid (PubChem CID 166258659) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-methyl-2-[(4-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[(4-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methylamino]pyrimidine-5-carboxylic acid
PubChem CID166258659
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-methyl-2-[(4-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methylamino]pyrimidine-5-carboxylic acid
SMILESCc1nc(NCC23CC(C)(CO2)C3)ncc1C(=O)O
InChIInChI=1S/C13H17N3O3/c1-8-9(10(17)18)3-14-11(16-8)15-6-13-4-12(2,5-13)7-19-13/h3H,4-7H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyCCRIWWKRBRKKLB-UHFFFAOYSA-N
XLogP1.46
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methyl-2-[(4-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methylamino]pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

2-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]methylamino]-4-methylpyrimidine-5-carboxylic acid
CID 167892735
2-[(3,3-dimethyloxan-4-yl)methylamino]-4-methylpyrimidine-5-carboxylic acid
CID 167803533
2-(cyclopentylmethylamino)-4-methylpyrimidine-5-carboxylic acid
CID 83181809
2-(methoxyamino)-4-methylpyrimidine-5-carboxylic acid
CID 90980975
2-[2-[(3R,4S)-4-hydroxyoxolan-3-yl]ethylamino]-4-methylpyrimidine-5-carboxylic acid
CID 167757701
4-methyl-2-(1,3-thiazol-4-ylmethylamino)pyrimidine-5-carboxylic acid
CID 83181391
2-[(2-ethylphenyl)methylamino]-4-methylpyrimidine-5-carboxylic acid
CID 83181251
4-methyl-2-(3-morpholin-4-ylpropylamino)pyrimidine-5-carboxylic acid
CID 83182094
2-[(3,3-dimethyloxan-4-yl)amino]-4-methylpyrimidine-5-carboxylic acid
CID 167821719
4-methyl-2-[(6-methyl-2-pyridinyl)methylamino]pyrimidine-5-carboxylic acid
CID 83181382
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-methylpyrimidine-5-carboxylic acid
CID 83182016
2-[2-(dimethylcarbamoylamino)ethylamino]-4-methylpyrimidine-5-carboxylic acid
CID 83184782

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[(4-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methylamino]pyrimidine-5-carboxylic acid (CID 166258659) is 4-methyl-2-[(4-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[(4-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[(4-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methylamino]pyrimidine-5-carboxylic acid is Cc1nc(NCC23CC(C)(CO2)C3)ncc1C(=O)O.
What is the InChIKey of 4-methyl-2-[(4-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methylamino]pyrimidine-5-carboxylic acid?
The InChIKey is CCRIWWKRBRKKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8-9(10(17)18)3-14-11(16-8)15-6-13-4-12(2,5-13)7-19-13/h3H,4-7H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 4-methyl-2-[(4-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methylamino]pyrimidine-5-carboxylic acid?
4-methyl-2-[(4-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methylamino]pyrimidine-5-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 166258659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).