cyanomethyl 2-amino-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate;hydrochloride

C10H13ClN4O4 — CID 154977941

IUPACcyanomethyl 2-amino-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate;hydrochloride
SMILESCc1cn(CC(N)C(=O)OCC#N)c(=O)[nH]c1=O.Cl
InChIInChI=1S/C10H12N4O4.ClH/c1-6-4-14(10(17)13-8(6)15)5-7(12)9(16)18-3-2-11;/h4,7H,3,5,12H2,1H3,(H,13,15,17);1H
InChIKeyRHMPOHMLSLRSOE-UHFFFAOYSA-N
MW288.69 g/mol
LogP-1.34
Rot. Bonds4

About cyanomethyl 2-amino-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate;hydrochloride

cyanomethyl 2-amino-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate;hydrochloride (PubChem CID 154977941) has the molecular formula C10H13ClN4O4 and a molecular weight of 288.69 g/mol. Its IUPAC name is cyanomethyl 2-amino-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namecyanomethyl 2-amino-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate;hydrochloride
PubChem CID154977941
Molecular FormulaC10H13ClN4O4
Molecular Weight288.69 g/mol
Exact Mass288.06
IUPAC Namecyanomethyl 2-amino-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate;hydrochloride
SMILESCc1cn(CC(N)C(=O)OCC#N)c(=O)[nH]c1=O.Cl
InChIInChI=1S/C10H12N4O4.ClH/c1-6-4-14(10(17)13-8(6)15)5-7(12)9(16)18-3-2-11;/h4,7H,3,5,12H2,1H3,(H,13,15,17);1H
InChIKeyRHMPOHMLSLRSOE-UHFFFAOYSA-N
XLogP-1.34
TPSA130.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 24752409
[(2R)-1-methoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]azanium
CID 7289782
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate
CID 139190226
5-methyl-1-[(2S)-2,4,4-trimethylpentyl]pyrimidine-2,4-dione
CID 170680091
ethyl (2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoate
CID 101070065
1-[(2R)-2,4-dimethylhexyl]-5-methylpyrimidine-2,4-dione
CID 163296260
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
CID 23628543
methyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 3757668
dilithium;5-methyl-1-[(2R)-2-(phosphonatomethoxy)propyl]pyrimidine-2,4-dione
CID 11659294
amino-dimethyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]azanium
CID 20676015
2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl acetate
CID 151243454
5-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]pyrimidine-2,4-dione
CID 60734699

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-amino-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate;hydrochloride?
The IUPAC name of cyanomethyl 2-amino-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate;hydrochloride (CID 154977941) is cyanomethyl 2-amino-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate;hydrochloride.
What is the SMILES notation for cyanomethyl 2-amino-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate;hydrochloride?
The canonical SMILES for cyanomethyl 2-amino-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate;hydrochloride is Cc1cn(CC(N)C(=O)OCC#N)c(=O)[nH]c1=O.Cl.
What is the InChIKey of cyanomethyl 2-amino-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate;hydrochloride?
The InChIKey is RHMPOHMLSLRSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4.ClH/c1-6-4-14(10(17)13-8(6)15)5-7(12)9(16)18-3-2-11;/h4,7H,3,5,12H2,1H3,(H,13,15,17);1H.
What are the key properties of cyanomethyl 2-amino-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate;hydrochloride?
cyanomethyl 2-amino-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate;hydrochloride has a molecular weight of 288.69 g/mol, XLogP of -1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-amino-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate;hydrochloride is sourced from PubChem (CID 154977941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).