4-[[3-(diethylamino)-3-oxopropyl]amino]pyrimidine-5-carboxylic acid

C12H18N4O3 — CID 114214618

IUPAC4-[[3-(diethylamino)-3-oxopropyl]amino]pyrimidine-5-carboxylic acid
SMILESCCN(CC)C(=O)CCNc1ncncc1C(=O)O
InChIInChI=1S/C12H18N4O3/c1-3-16(4-2)10(17)5-6-14-11-9(12(18)19)7-13-8-15-11/h7-8H,3-6H2,1-2H3,(H,18,19)(H,13,14,15)
InChIKeyJMABAYFTSFFTHE-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.85
Rot. Bonds7

About 4-[[3-(diethylamino)-3-oxopropyl]amino]pyrimidine-5-carboxylic acid

4-[[3-(diethylamino)-3-oxopropyl]amino]pyrimidine-5-carboxylic acid (PubChem CID 114214618) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[[3-(diethylamino)-3-oxopropyl]amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(diethylamino)-3-oxopropyl]amino]pyrimidine-5-carboxylic acid
PubChem CID114214618
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name4-[[3-(diethylamino)-3-oxopropyl]amino]pyrimidine-5-carboxylic acid
SMILESCCN(CC)C(=O)CCNc1ncncc1C(=O)O
InChIInChI=1S/C12H18N4O3/c1-3-16(4-2)10(17)5-6-14-11-9(12(18)19)7-13-8-15-11/h7-8H,3-6H2,1-2H3,(H,18,19)(H,13,14,15)
InChIKeyJMABAYFTSFFTHE-UHFFFAOYSA-N
XLogP0.85
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(diethylamino)-3-oxopropyl]amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[3-(diethylamino)-3-oxopropyl]amino]pyrimidine-5-carboxylic acid (CID 114214618) is 4-[[3-(diethylamino)-3-oxopropyl]amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[3-(diethylamino)-3-oxopropyl]amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[3-(diethylamino)-3-oxopropyl]amino]pyrimidine-5-carboxylic acid is CCN(CC)C(=O)CCNc1ncncc1C(=O)O.
What is the InChIKey of 4-[[3-(diethylamino)-3-oxopropyl]amino]pyrimidine-5-carboxylic acid?
The InChIKey is JMABAYFTSFFTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-3-16(4-2)10(17)5-6-14-11-9(12(18)19)7-13-8-15-11/h7-8H,3-6H2,1-2H3,(H,18,19)(H,13,14,15).
What are the key properties of 4-[[3-(diethylamino)-3-oxopropyl]amino]pyrimidine-5-carboxylic acid?
4-[[3-(diethylamino)-3-oxopropyl]amino]pyrimidine-5-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(diethylamino)-3-oxopropyl]amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 114214618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).