ethyl 2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]prop-2-enoate

C12H16N4O4 — CID 163210269

IUPACethyl 2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]prop-2-enoate
SMILESC=C(CNC(=O)Nc1nc(C)cc(=O)[nH]1)C(=O)OCC
InChIInChI=1S/C12H16N4O4/c1-4-20-10(18)7(2)6-13-12(19)16-11-14-8(3)5-9(17)15-11/h5H,2,4,6H2,1,3H3,(H3,13,14,15,16,17,19)
InChIKeyYSSSMCMKELPVHE-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.32
Rot. Bonds5

About ethyl 2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]prop-2-enoate

ethyl 2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]prop-2-enoate (PubChem CID 163210269) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is ethyl 2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]prop-2-enoate
PubChem CID163210269
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Nameethyl 2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]prop-2-enoate
SMILESC=C(CNC(=O)Nc1nc(C)cc(=O)[nH]1)C(=O)OCC
InChIInChI=1S/C12H16N4O4/c1-4-20-10(18)7(2)6-13-12(19)16-11-14-8(3)5-9(17)15-11/h5H,2,4,6H2,1,3H3,(H3,13,14,15,16,17,19)
InChIKeyYSSSMCMKELPVHE-UHFFFAOYSA-N
XLogP0.32
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]prop-2-enoate (CID 163210269) is ethyl 2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]prop-2-enoate is C=C(CNC(=O)Nc1nc(C)cc(=O)[nH]1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]prop-2-enoate?
The InChIKey is YSSSMCMKELPVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-4-20-10(18)7(2)6-13-12(19)16-11-14-8(3)5-9(17)15-11/h5H,2,4,6H2,1,3H3,(H3,13,14,15,16,17,19).
What are the key properties of ethyl 2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]prop-2-enoate?
ethyl 2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]prop-2-enoate has a molecular weight of 280.28 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]prop-2-enoate is sourced from PubChem (CID 163210269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).