methyl 3-amino-3-pyrimidin-5-ylpropanoate

C8H11N3O2 — CID 162342005

IUPACmethyl 3-amino-3-pyrimidin-5-ylpropanoate
SMILESCOC(=O)CC(N)c1cncnc1
InChIInChI=1S/C8H11N3O2/c1-13-8(12)2-7(9)6-3-10-5-11-4-6/h3-5,7H,2,9H2,1H3
InChIKeyCEJWKLJDPIWSBV-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.04
Rot. Bonds3

About methyl 3-amino-3-pyrimidin-5-ylpropanoate

methyl 3-amino-3-pyrimidin-5-ylpropanoate (PubChem CID 162342005) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl 3-amino-3-pyrimidin-5-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-pyrimidin-5-ylpropanoate
PubChem CID162342005
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Namemethyl 3-amino-3-pyrimidin-5-ylpropanoate
SMILESCOC(=O)CC(N)c1cncnc1
InChIInChI=1S/C8H11N3O2/c1-13-8(12)2-7(9)6-3-10-5-11-4-6/h3-5,7H,2,9H2,1H3
InChIKeyCEJWKLJDPIWSBV-UHFFFAOYSA-N
XLogP0.04
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-amino-3-pyrimidin-5-ylpropanoic acid;hydrochloride
CID 155289986
methyl 3-amino-3-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]propanoate
CID 175085515
2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-pyridin-3-ylpropanoate
CID 158321669
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)propanoate
CID 165494395
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
methyl (3S)-3-amino-3-(3,5-dibromophenyl)propanoate;hydrochloride
CID 171244280
methyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride
CID 171158674
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate
CID 165494439
methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 44630877

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-pyrimidin-5-ylpropanoate?
The IUPAC name of methyl 3-amino-3-pyrimidin-5-ylpropanoate (CID 162342005) is methyl 3-amino-3-pyrimidin-5-ylpropanoate.
What is the SMILES notation for methyl 3-amino-3-pyrimidin-5-ylpropanoate?
The canonical SMILES for methyl 3-amino-3-pyrimidin-5-ylpropanoate is COC(=O)CC(N)c1cncnc1.
What is the InChIKey of methyl 3-amino-3-pyrimidin-5-ylpropanoate?
The InChIKey is CEJWKLJDPIWSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-13-8(12)2-7(9)6-3-10-5-11-4-6/h3-5,7H,2,9H2,1H3.
What are the key properties of methyl 3-amino-3-pyrimidin-5-ylpropanoate?
methyl 3-amino-3-pyrimidin-5-ylpropanoate has a molecular weight of 181.19 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-pyrimidin-5-ylpropanoate is sourced from PubChem (CID 162342005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).