ethane;ethyl 2-aminopyrimidine-5-carboxylate;ethyl 4-aminopyrimidine-2-carboxylate

C18H30N6O4 — CID 90860758

IUPACethane;ethyl 2-aminopyrimidine-5-carboxylate;ethyl 4-aminopyrimidine-2-carboxylate
SMILESCC.CC.CCOC(=O)c1cnc(N)nc1.CCOC(=O)c1nccc(N)n1
InChIInChI=1S/2C7H9N3O2.2C2H6/c1-2-12-6(11)5-3-9-7(8)10-4-5;1-2-12-7(11)6-9-4-3-5(8)10-6;2*1-2/h2*3-4H,2H2,1H3,(H2,8,9,10);2*1-2H3
InChIKeyKOSRNRQEEWAZAY-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.52
Rot. Bonds4

About ethane;ethyl 2-aminopyrimidine-5-carboxylate;ethyl 4-aminopyrimidine-2-carboxylate

ethane;ethyl 2-aminopyrimidine-5-carboxylate;ethyl 4-aminopyrimidine-2-carboxylate (PubChem CID 90860758) has the molecular formula C18H30N6O4 and a molecular weight of 394.48 g/mol. Its IUPAC name is ethane;ethyl 2-aminopyrimidine-5-carboxylate;ethyl 4-aminopyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2-aminopyrimidine-5-carboxylate;ethyl 4-aminopyrimidine-2-carboxylate
PubChem CID90860758
Molecular FormulaC18H30N6O4
Molecular Weight394.48 g/mol
Exact Mass394.23
IUPAC Nameethane;ethyl 2-aminopyrimidine-5-carboxylate;ethyl 4-aminopyrimidine-2-carboxylate
SMILESCC.CC.CCOC(=O)c1cnc(N)nc1.CCOC(=O)c1nccc(N)n1
InChIInChI=1S/2C7H9N3O2.2C2H6/c1-2-12-6(11)5-3-9-7(8)10-4-5;1-2-12-7(11)6-9-4-3-5(8)10-6;2*1-2/h2*3-4H,2H2,1H3,(H2,8,9,10);2*1-2H3
InChIKeyKOSRNRQEEWAZAY-UHFFFAOYSA-N
XLogP2.52
TPSA156.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethane;ethyl 2-aminopyrimidine-5-carboxylate;ethyl 4-aminopyrimidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-tert-butylpyrimidine-2-carboxylate
CID 71290698
ethane;ethyl 5-aminopyrazine-2-carboxylate;ethyl 5-aminopyridazine-3-carboxylate;ethyl 6-aminopyridazine-3-carboxylate;ethyl 2-aminopyrimidine-4-carboxylate;ethyl 2-aminopyrimidine-5-carboxylate;ethyl 4-aminopyrimidine-2-carboxylate;ethyl 5-aminopyrimidine-2-carboxylate;6-methylpyrazin-2-amine;5-methylpyridazin-3-amine
CID 160633350
ethyl 6-(aminomethyl)pyridine-3-carboxylate;hydrochloride
CID 57360953
4-amino-N-ethylpyrimidine-2-carboxamide
CID 117213053
ethyl 2-(4-aminopyrimidin-2-yl)acetate
CID 133058432
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
ethyl 6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate
CID 122554521
4-amino-N,N-dimethylpyrimidine-2-carboxamide
CID 117212988
ethyl 4-(3,4-difluorophenyl)pyrimidine-2-carboxylate
CID 116903632
4-amino-N-propan-2-ylpyrimidine-2-carboxamide
CID 117213055
ethyl 6-butan-2-ylpyridine-3-carboxylate
CID 143474264
ethyl pyridazine-4-carboxylate;hydron
CID 174586916

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-aminopyrimidine-5-carboxylate;ethyl 4-aminopyrimidine-2-carboxylate?
The IUPAC name of ethane;ethyl 2-aminopyrimidine-5-carboxylate;ethyl 4-aminopyrimidine-2-carboxylate (CID 90860758) is ethane;ethyl 2-aminopyrimidine-5-carboxylate;ethyl 4-aminopyrimidine-2-carboxylate.
What is the SMILES notation for ethane;ethyl 2-aminopyrimidine-5-carboxylate;ethyl 4-aminopyrimidine-2-carboxylate?
The canonical SMILES for ethane;ethyl 2-aminopyrimidine-5-carboxylate;ethyl 4-aminopyrimidine-2-carboxylate is CC.CC.CCOC(=O)c1cnc(N)nc1.CCOC(=O)c1nccc(N)n1.
What is the InChIKey of ethane;ethyl 2-aminopyrimidine-5-carboxylate;ethyl 4-aminopyrimidine-2-carboxylate?
The InChIKey is KOSRNRQEEWAZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H9N3O2.2C2H6/c1-2-12-6(11)5-3-9-7(8)10-4-5;1-2-12-7(11)6-9-4-3-5(8)10-6;2*1-2/h2*3-4H,2H2,1H3,(H2,8,9,10);2*1-2H3.
What are the key properties of ethane;ethyl 2-aminopyrimidine-5-carboxylate;ethyl 4-aminopyrimidine-2-carboxylate?
ethane;ethyl 2-aminopyrimidine-5-carboxylate;ethyl 4-aminopyrimidine-2-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-aminopyrimidine-5-carboxylate;ethyl 4-aminopyrimidine-2-carboxylate is sourced from PubChem (CID 90860758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).