2-methyl-4-[(3-methyloxan-3-yl)amino]pyrimidine-5-carboxylic acid

C12H17N3O3 — CID 114214825

IUPAC2-methyl-4-[(3-methyloxan-3-yl)amino]pyrimidine-5-carboxylic acid
SMILESCc1ncc(C(=O)O)c(NC2(C)CCCOC2)n1
InChIInChI=1S/C12H17N3O3/c1-8-13-6-9(11(16)17)10(14-8)15-12(2)4-3-5-18-7-12/h6H,3-5,7H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyVXYIGYKPKSMGHE-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.46
Rot. Bonds3

About 2-methyl-4-[(3-methyloxan-3-yl)amino]pyrimidine-5-carboxylic acid

2-methyl-4-[(3-methyloxan-3-yl)amino]pyrimidine-5-carboxylic acid (PubChem CID 114214825) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-methyl-4-[(3-methyloxan-3-yl)amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[(3-methyloxan-3-yl)amino]pyrimidine-5-carboxylic acid
PubChem CID114214825
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-methyl-4-[(3-methyloxan-3-yl)amino]pyrimidine-5-carboxylic acid
SMILESCc1ncc(C(=O)O)c(NC2(C)CCCOC2)n1
InChIInChI=1S/C12H17N3O3/c1-8-13-6-9(11(16)17)10(14-8)15-12(2)4-3-5-18-7-12/h6H,3-5,7H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyVXYIGYKPKSMGHE-UHFFFAOYSA-N
XLogP1.46
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Methylthio)-4-((tetrahydro-2h-pyran-4-yl)amino)pyrimidine-5-carboxylic acid
CID 156889827
4-[(3S)-3-propoxypiperidin-1-yl]pyrimidine-5-carboxylic acid
CID 97189030
4-(2-Ethoxyethylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 59625335
4-(Cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxylic acid
CID 137399664
4-Amino-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylic acid
CID 103477229
4-[2-(2,2-Difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carboxylic acid
CID 114214850
4-amino-2-morpholin-4-yl-pyrimidine-5-carboxylic Acid
CID 9920919
4-Morpholinopyrimidine-5-carboxylic acid
CID 28905958
2-Methyl-4-morpholin-4-ylpyrimidine-5-carboxylic acid
CID 28906146
2-(2-Methoxyethylamino)pyrimidine-5-carboxylic acid
CID 42281391
2-Cyclopropyl-4-morpholinopyrimidine-5-carboxylic acid
CID 53214960
4-(Oxolan-2-ylmethylamino)-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 59625359

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3-methyloxan-3-yl)amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-methyl-4-[(3-methyloxan-3-yl)amino]pyrimidine-5-carboxylic acid (CID 114214825) is 2-methyl-4-[(3-methyloxan-3-yl)amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[(3-methyloxan-3-yl)amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-methyl-4-[(3-methyloxan-3-yl)amino]pyrimidine-5-carboxylic acid is Cc1ncc(C(=O)O)c(NC2(C)CCCOC2)n1.
What is the InChIKey of 2-methyl-4-[(3-methyloxan-3-yl)amino]pyrimidine-5-carboxylic acid?
The InChIKey is VXYIGYKPKSMGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-13-6-9(11(16)17)10(14-8)15-12(2)4-3-5-18-7-12/h6H,3-5,7H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-methyl-4-[(3-methyloxan-3-yl)amino]pyrimidine-5-carboxylic acid?
2-methyl-4-[(3-methyloxan-3-yl)amino]pyrimidine-5-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3-methyloxan-3-yl)amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 114214825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).