3-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-5-methylhexanoic acid

C12H20N4O3 — CID 136959119

IUPAC3-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNc1nc[nH]c(=O)c1N)CC(=O)O
InChIInChI=1S/C12H20N4O3/c1-7(2)3-8(4-9(17)18)5-14-11-10(13)12(19)16-6-15-11/h6-8H,3-5,13H2,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyQLYZLRLKIUMDPK-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.90
Rot. Bonds7

About 3-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-5-methylhexanoic acid

3-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-5-methylhexanoic acid (PubChem CID 136959119) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-5-methylhexanoic acid
PubChem CID136959119
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name3-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNc1nc[nH]c(=O)c1N)CC(=O)O
InChIInChI=1S/C12H20N4O3/c1-7(2)3-8(4-9(17)18)5-14-11-10(13)12(19)16-6-15-11/h6-8H,3-5,13H2,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyQLYZLRLKIUMDPK-UHFFFAOYSA-N
XLogP0.90
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-5-methylhexanoic acid with MolForge

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Related Compounds

5-amino-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703841
5-amino-4-(2-methylpropylamino)-1H-pyrimidin-6-one
CID 136973510
5-amino-4-[(2-amino-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136912678
5-amino-4-(2-ethylbutylamino)-1H-pyrimidin-6-one
CID 136977396
5-amino-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820289
5-amino-4-[(3-methoxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136975203
3-[[[4-[[2-(carboxymethyl)-4-methylpentyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]-5-methylhexanoic acid
CID 175673937
5-amino-4-[(2-hydroxy-3-methoxypropyl)amino]-1H-pyrimidin-6-one
CID 136975883
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958424
5-amino-4-[(2-amino-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136961736
4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid
CID 136958990
5-amino-4-(1-hydroxypropan-2-ylamino)-1H-pyrimidin-6-one
CID 136973951

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-5-methylhexanoic acid (CID 136959119) is 3-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-5-methylhexanoic acid is CC(C)CC(CNc1nc[nH]c(=O)c1N)CC(=O)O.
What is the InChIKey of 3-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-5-methylhexanoic acid?
The InChIKey is QLYZLRLKIUMDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-7(2)3-8(4-9(17)18)5-14-11-10(13)12(19)16-6-15-11/h6-8H,3-5,13H2,1-2H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 3-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-5-methylhexanoic acid?
3-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-5-methylhexanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.90, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 136959119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).