methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate

C11H18N4O3 — CID 136958676

IUPACmethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1nc[nH]c(=O)c1N
InChIInChI=1S/C11H18N4O3/c1-6(2)4-7(11(17)18-3)15-9-8(12)10(16)14-5-13-9/h5-7H,4,12H2,1-3H3,(H2,13,14,15,16)
InChIKeyUOTINNSGKVVXFS-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.35
Rot. Bonds5

About methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate

methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate (PubChem CID 136958676) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
PubChem CID136958676
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Namemethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1nc[nH]c(=O)c1N
InChIInChI=1S/C11H18N4O3/c1-6(2)4-7(11(17)18-3)15-9-8(12)10(16)14-5-13-9/h5-7H,4,12H2,1-3H3,(H2,13,14,15,16)
InChIKeyUOTINNSGKVVXFS-UHFFFAOYSA-N
XLogP0.35
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl 4-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]pentanoate
CID 136956434
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid
CID 136958465
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]pentanoic acid
CID 136958470
methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
CID 136958666
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 136958669
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 136958680
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2-cyclopropylacetic acid
CID 136958785
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 136972317
methyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
CID 136975060
methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoate
CID 136989662
methyl 2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]pentanoate
CID 137007542
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoate
CID 137007543

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate (CID 136958676) is methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)Nc1nc[nH]c(=O)c1N.
What is the InChIKey of methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate?
The InChIKey is UOTINNSGKVVXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-6(2)4-7(11(17)18-3)15-9-8(12)10(16)14-5-13-9/h5-7H,4,12H2,1-3H3,(H2,13,14,15,16).
What are the key properties of methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate?
methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate has a molecular weight of 254.29 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate is sourced from PubChem (CID 136958676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).