3-[[6-(cyclobutylmethylamino)pyrimidin-4-yl]amino]butanoic acid

C13H20N4O2 — CID 115264351

IUPAC3-[[6-(cyclobutylmethylamino)pyrimidin-4-yl]amino]butanoic acid
SMILESCC(CC(=O)O)Nc1cc(NCC2CCC2)ncn1
InChIInChI=1S/C13H20N4O2/c1-9(5-13(18)19)17-12-6-11(15-8-16-12)14-7-10-3-2-4-10/h6,8-10H,2-5,7H2,1H3,(H,18,19)(H2,14,15,16,17)
InChIKeyCOEBAQYUKHKIAK-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.96
Rot. Bonds7

About 3-[[6-(cyclobutylmethylamino)pyrimidin-4-yl]amino]butanoic acid

3-[[6-(cyclobutylmethylamino)pyrimidin-4-yl]amino]butanoic acid (PubChem CID 115264351) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-[[6-(cyclobutylmethylamino)pyrimidin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[6-(cyclobutylmethylamino)pyrimidin-4-yl]amino]butanoic acid
PubChem CID115264351
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name3-[[6-(cyclobutylmethylamino)pyrimidin-4-yl]amino]butanoic acid
SMILESCC(CC(=O)O)Nc1cc(NCC2CCC2)ncn1
InChIInChI=1S/C13H20N4O2/c1-9(5-13(18)19)17-12-6-11(15-8-16-12)14-7-10-3-2-4-10/h6,8-10H,2-5,7H2,1H3,(H,18,19)(H2,14,15,16,17)
InChIKeyCOEBAQYUKHKIAK-UHFFFAOYSA-N
XLogP1.96
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(4-aminobutan-2-yl)-6-N-(cyclobutylmethyl)pyrimidine-4,6-diamine
CID 115263991
(2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 120964365
(2R)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 120964740
4-N-(4-aminobutan-2-yl)-6-N-(cyclopentylmethyl)pyrimidine-4,6-diamine
CID 115263990
(2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 120964315
N-(cyclobutylmethyl)-6-fluoropyrimidin-4-amine
CID 115416489
1-[[6-(cyclobutylmethylamino)pyrimidin-4-yl]-methylamino]propan-2-one
CID 115266292
4-N-(cyclohexylmethyl)-6-N-propylpyrimidine-4,6-diamine
CID 80784186
4-N-(1-amino-2-methylpropan-2-yl)-6-N-(cyclobutylmethyl)pyrimidine-4,6-diamine
CID 115263895
4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79526419
2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]-methylamino]acetic acid
CID 120965297
4-[[6-(cyclobutylmethylamino)pyrimidin-4-yl]-methylamino]butan-2-one
CID 115266311

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(cyclobutylmethylamino)pyrimidin-4-yl]amino]butanoic acid?
The IUPAC name of 3-[[6-(cyclobutylmethylamino)pyrimidin-4-yl]amino]butanoic acid (CID 115264351) is 3-[[6-(cyclobutylmethylamino)pyrimidin-4-yl]amino]butanoic acid.
What is the SMILES notation for 3-[[6-(cyclobutylmethylamino)pyrimidin-4-yl]amino]butanoic acid?
The canonical SMILES for 3-[[6-(cyclobutylmethylamino)pyrimidin-4-yl]amino]butanoic acid is CC(CC(=O)O)Nc1cc(NCC2CCC2)ncn1.
What is the InChIKey of 3-[[6-(cyclobutylmethylamino)pyrimidin-4-yl]amino]butanoic acid?
The InChIKey is COEBAQYUKHKIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-9(5-13(18)19)17-12-6-11(15-8-16-12)14-7-10-3-2-4-10/h6,8-10H,2-5,7H2,1H3,(H,18,19)(H2,14,15,16,17).
What are the key properties of 3-[[6-(cyclobutylmethylamino)pyrimidin-4-yl]amino]butanoic acid?
3-[[6-(cyclobutylmethylamino)pyrimidin-4-yl]amino]butanoic acid has a molecular weight of 264.33 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(cyclobutylmethylamino)pyrimidin-4-yl]amino]butanoic acid is sourced from PubChem (CID 115264351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).