ethyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate

C9H12ClN3O3 — CID 136974869

IUPACethyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H12ClN3O3/c1-3-16-9(15)5(2)13-7-6(10)8(14)12-4-11-7/h4-5H,3H2,1-2H3,(H2,11,12,13,14)
InChIKeyPABPCOZYSFIOBF-UHFFFAOYSA-N
MW245.67 g/mol
LogP0.79
Rot. Bonds4

About ethyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate

ethyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate (PubChem CID 136974869) has the molecular formula C9H12ClN3O3 and a molecular weight of 245.67 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
PubChem CID136974869
Molecular FormulaC9H12ClN3O3
Molecular Weight245.67 g/mol
Exact Mass245.06
IUPAC Nameethyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H12ClN3O3/c1-3-16-9(15)5(2)13-7-6(10)8(14)12-4-11-7/h4-5H,3H2,1-2H3,(H2,11,12,13,14)
InChIKeyPABPCOZYSFIOBF-UHFFFAOYSA-N
XLogP0.79
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956085
methyl 2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956088
ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956409
ethyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956411
ethyl 2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956412
5-chloro-4-[1-methoxypropan-2-yl(methyl)amino]-1H-pyrimidin-6-one
CID 136971017
5-chloro-4-(2-methoxyethylamino)-1H-pyrimidin-6-one
CID 136973495
5-chloro-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one
CID 136973594
methyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]acetate
CID 136973720
methyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136973958
5-chloro-4-(2-ethoxyethylamino)-1H-pyrimidin-6-one
CID 136974082
ethyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]acetate
CID 136974095

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The IUPAC name of ethyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate (CID 136974869) is ethyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The canonical SMILES for ethyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate is CCOC(=O)C(C)Nc1nc[nH]c(=O)c1Cl.
What is the InChIKey of ethyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The InChIKey is PABPCOZYSFIOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O3/c1-3-16-9(15)5(2)13-7-6(10)8(14)12-4-11-7/h4-5H,3H2,1-2H3,(H2,11,12,13,14).
What are the key properties of ethyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
ethyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate has a molecular weight of 245.67 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 136974869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).