4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]pyrimidine-5-carboxylic acid

C13H15N3O3 — CID 115149008

IUPAC4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]pyrimidine-5-carboxylic acid
SMILESCc1ccc(CCN(C)c2ncncc2C(=O)O)o1
InChIInChI=1S/C13H15N3O3/c1-9-3-4-10(19-9)5-6-16(2)12-11(13(17)18)7-14-8-15-12/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)
InChIKeyAQECZTUEFCOMEQ-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.76
Rot. Bonds5

About 4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]pyrimidine-5-carboxylic acid

4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]pyrimidine-5-carboxylic acid (PubChem CID 115149008) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]pyrimidine-5-carboxylic acid
PubChem CID115149008
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]pyrimidine-5-carboxylic acid
SMILESCc1ccc(CCN(C)c2ncncc2C(=O)O)o1
InChIInChI=1S/C13H15N3O3/c1-9-3-4-10(19-9)5-6-16(2)12-11(13(17)18)7-14-8-15-12/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)
InChIKeyAQECZTUEFCOMEQ-UHFFFAOYSA-N
XLogP1.76
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[methyl(2-phenylethyl)amino]pyrimidine-5-carboxylic acid
CID 114214476
4-[methyl-[(2-methylphenyl)methyl]amino]pyrimidine-5-carboxylic acid
CID 115148967
4-[cyclopentylmethyl(methyl)amino]pyrimidine-5-carboxylic acid
CID 115148973
4-[(5-bromothiophen-2-yl)-methylamino]pyrimidine-5-carboxylic acid
CID 115148890
5-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]-5-oxopentanoic acid
CID 115163900
(E)-4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]but-2-enoic acid
CID 115237377
1,11-bis(5-methylfuran-2-yl)undecane-3,6,9-trione
CID 71384501
4-[(5-chlorothiophen-2-yl)-methylamino]pyrimidine-5-carboxylic acid
CID 115148889
4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]pyrimidine-5-carboxylic acid
CID 115148888
5-bromo-2-[(5-methylfuran-2-yl)methylamino]pyridine-3-carboxylic acid
CID 62524581
2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62703012
2-cyano-N-methyl-N-[2-(5-methylfuran-2-yl)ethyl]butanamide
CID 115188457

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]pyrimidine-5-carboxylic acid (CID 115149008) is 4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]pyrimidine-5-carboxylic acid is Cc1ccc(CCN(C)c2ncncc2C(=O)O)o1.
What is the InChIKey of 4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]pyrimidine-5-carboxylic acid?
The InChIKey is AQECZTUEFCOMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9-3-4-10(19-9)5-6-16(2)12-11(13(17)18)7-14-8-15-12/h3-4,7-8H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]pyrimidine-5-carboxylic acid?
4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]pyrimidine-5-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 115149008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).