methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate

C10H16N4O3 — CID 136958666

IUPACmethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1nc[nH]c(=O)c1N)C(C)C
InChIInChI=1S/C10H16N4O3/c1-5(2)7(10(16)17-3)14-8-6(11)9(15)13-4-12-8/h4-5,7H,11H2,1-3H3,(H2,12,13,14,15)
InChIKeySTFHLTSMKFMEDI-UHFFFAOYSA-N
MW240.26 g/mol
LogP-0.04
Rot. Bonds4

About methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate

methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate (PubChem CID 136958666) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
PubChem CID136958666
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Namemethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1nc[nH]c(=O)c1N)C(C)C
InChIInChI=1S/C10H16N4O3/c1-5(2)7(10(16)17-3)14-8-6(11)9(15)13-4-12-8/h4-5,7H,11H2,1-3H3,(H2,12,13,14,15)
InChIKeySTFHLTSMKFMEDI-UHFFFAOYSA-N
XLogP-0.04
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-3-methylbutanoic acid;4,5-diamino-1H-pyrimidin-6-one
CID 136434632
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
CID 136784834
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
CID 136784835
methyl 4-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]pentanoate
CID 136956434
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
CID 136956435
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
CID 136956437
methyl 3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136956438
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958431
methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
CID 136958668
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 136958669
methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
CID 136958676
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 136958680

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate (CID 136958666) is methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate is COC(=O)C(Nc1nc[nH]c(=O)c1N)C(C)C.
What is the InChIKey of methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate?
The InChIKey is STFHLTSMKFMEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-5(2)7(10(16)17-3)14-8-6(11)9(15)13-4-12-8/h4-5,7H,11H2,1-3H3,(H2,12,13,14,15).
What are the key properties of methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate?
methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate has a molecular weight of 240.26 g/mol, XLogP of -0.04, 4 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]-3-methylbutanoate is sourced from PubChem (CID 136958666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).