ethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate

C12H16ClN3O4 — CID 174635272

IUPACethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)CCNc1ncc(C(=O)OCC)c(Cl)n1
InChIInChI=1S/C12H16ClN3O4/c1-3-19-9(17)5-6-14-12-15-7-8(10(13)16-12)11(18)20-4-2/h7H,3-6H2,1-2H3,(H,14,15,16)
InChIKeySEQGKBHWQHKNND-UHFFFAOYSA-N
MW301.73 g/mol
LogP1.67
Rot. Bonds7

About ethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate

ethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate (PubChem CID 174635272) has the molecular formula C12H16ClN3O4 and a molecular weight of 301.73 g/mol. Its IUPAC name is ethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate
PubChem CID174635272
Molecular FormulaC12H16ClN3O4
Molecular Weight301.73 g/mol
Exact Mass301.08
IUPAC Nameethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)CCNc1ncc(C(=O)OCC)c(Cl)n1
InChIInChI=1S/C12H16ClN3O4/c1-3-19-9(17)5-6-14-12-15-7-8(10(13)16-12)11(18)20-4-2/h7H,3-6H2,1-2H3,(H,14,15,16)
InChIKeySEQGKBHWQHKNND-UHFFFAOYSA-N
XLogP1.67
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[(5-methoxypyrimidin-2-yl)amino]propanoate
CID 114600536
ethyl 4-methyl-2-[[3-oxo-3-(propylamino)propyl]amino]pyrimidine-5-carboxylate
CID 83178473
ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 54183376
ethyl 2-bromo-4-chloropyrimidine-5-carboxylate
CID 131528949
ethyl 3-[(4-aminopyrimidin-2-yl)amino]propanoate
CID 116795749
ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate
CID 172639270
ethyl 2-[(2-amino-2-methylpropyl)amino]-4-methylpyrimidine-5-carboxylate
CID 83181700
ethyl 3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]propanoate
CID 62858556
ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 82169020
ethyl 2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-4-methylpyrimidine-5-carboxylate
CID 83178869
ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate
CID 83178372
ethyl 3-[(2-chloro-3-pyridinyl)amino]propanoate
CID 82316667

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate (CID 174635272) is ethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate is CCOC(=O)CCNc1ncc(C(=O)OCC)c(Cl)n1.
What is the InChIKey of ethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate?
The InChIKey is SEQGKBHWQHKNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4/c1-3-19-9(17)5-6-14-12-15-7-8(10(13)16-12)11(18)20-4-2/h7H,3-6H2,1-2H3,(H,14,15,16).
What are the key properties of ethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate?
ethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate has a molecular weight of 301.73 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 174635272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).