2-[(3,3-dimethyloxan-4-yl)amino]-4-methylpyrimidine-5-carboxylic acid

C13H19N3O3 — CID 167821719

IUPAC2-[(3,3-dimethyloxan-4-yl)amino]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(NC2CCOCC2(C)C)ncc1C(=O)O
InChIInChI=1S/C13H19N3O3/c1-8-9(11(17)18)6-14-12(15-8)16-10-4-5-19-7-13(10,2)3/h6,10H,4-5,7H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyGZXNISXZOHZIAI-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.71
Rot. Bonds3

About 2-[(3,3-dimethyloxan-4-yl)amino]-4-methylpyrimidine-5-carboxylic acid

2-[(3,3-dimethyloxan-4-yl)amino]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 167821719) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[(3,3-dimethyloxan-4-yl)amino]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3,3-dimethyloxan-4-yl)amino]-4-methylpyrimidine-5-carboxylic acid
PubChem CID167821719
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-[(3,3-dimethyloxan-4-yl)amino]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(NC2CCOCC2(C)C)ncc1C(=O)O
InChIInChI=1S/C13H19N3O3/c1-8-9(11(17)18)6-14-12(15-8)16-10-4-5-19-7-13(10,2)3/h6,10H,4-5,7H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyGZXNISXZOHZIAI-UHFFFAOYSA-N
XLogP1.71
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,3-dimethyloxan-4-yl)methylamino]-4-methylpyrimidine-5-carboxylic acid
CID 167803533
2-(methoxyamino)-4-methylpyrimidine-5-carboxylic acid
CID 90980975
4-methyl-2-[(2-methylcyclopentyl)amino]pyrimidine-5-carboxylic acid
CID 83181541
4-methyl-2-(thiolan-3-ylamino)pyrimidine-5-carboxylic acid
CID 103063365
4-methyl-2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]pyrimidine-5-carboxylic acid
CID 83183986
4-methyl-2-[[1-(trifluoromethyl)cyclopropyl]amino]pyrimidine-5-carboxylic acid
CID 106213853
2-[2-[(3R,4S)-4-hydroxyoxolan-3-yl]ethylamino]-4-methylpyrimidine-5-carboxylic acid
CID 167757701
2-(cyclopentylmethylamino)-4-methylpyrimidine-5-carboxylic acid
CID 83181809
4-methyl-2-[(4-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methylamino]pyrimidine-5-carboxylic acid
CID 166258659
4-methyl-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)pyrimidine-5-carboxylic acid
CID 83178304
1-[2-(cyclopropylamino)-4-methylpyrimidin-5-yl]ethanone
CID 71668637
4-methyl-2-(oxan-4-ylmethoxy)pyrimidine-5-carboxylic acid
CID 83181937

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethyloxan-4-yl)amino]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(3,3-dimethyloxan-4-yl)amino]-4-methylpyrimidine-5-carboxylic acid (CID 167821719) is 2-[(3,3-dimethyloxan-4-yl)amino]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(3,3-dimethyloxan-4-yl)amino]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(3,3-dimethyloxan-4-yl)amino]-4-methylpyrimidine-5-carboxylic acid is Cc1nc(NC2CCOCC2(C)C)ncc1C(=O)O.
What is the InChIKey of 2-[(3,3-dimethyloxan-4-yl)amino]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is GZXNISXZOHZIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-8-9(11(17)18)6-14-12(15-8)16-10-4-5-19-7-13(10,2)3/h6,10H,4-5,7H2,1-3H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(3,3-dimethyloxan-4-yl)amino]-4-methylpyrimidine-5-carboxylic acid?
2-[(3,3-dimethyloxan-4-yl)amino]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethyloxan-4-yl)amino]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 167821719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).