ethyl N-(1,4,5,6-tetrahydropyrimidin-2-yl)carbamate

C7H13N3O2 — CID 23338144

IUPACethyl N-(1,4,5,6-tetrahydropyrimidin-2-yl)carbamate
SMILESCCOC(=O)NC1=NCCCN1
InChIInChI=1S/C7H13N3O2/c1-2-12-7(11)10-6-8-4-3-5-9-6/h2-5H2,1H3,(H2,8,9,10,11)
InChIKeyLSADBUSTYBNICG-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.08
Rot. Bonds1

About ethyl N-(1,4,5,6-tetrahydropyrimidin-2-yl)carbamate

ethyl N-(1,4,5,6-tetrahydropyrimidin-2-yl)carbamate (PubChem CID 23338144) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl N-(1,4,5,6-tetrahydropyrimidin-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(1,4,5,6-tetrahydropyrimidin-2-yl)carbamate
PubChem CID23338144
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Nameethyl N-(1,4,5,6-tetrahydropyrimidin-2-yl)carbamate
SMILESCCOC(=O)NC1=NCCCN1
InChIInChI=1S/C7H13N3O2/c1-2-12-7(11)10-6-8-4-3-5-9-6/h2-5H2,1H3,(H2,8,9,10,11)
InChIKeyLSADBUSTYBNICG-UHFFFAOYSA-N
XLogP0.08
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(1,4,5,6-tetrahydropyrimidin-2-yl)carbamate?
The IUPAC name of ethyl N-(1,4,5,6-tetrahydropyrimidin-2-yl)carbamate (CID 23338144) is ethyl N-(1,4,5,6-tetrahydropyrimidin-2-yl)carbamate.
What is the SMILES notation for ethyl N-(1,4,5,6-tetrahydropyrimidin-2-yl)carbamate?
The canonical SMILES for ethyl N-(1,4,5,6-tetrahydropyrimidin-2-yl)carbamate is CCOC(=O)NC1=NCCCN1.
What is the InChIKey of ethyl N-(1,4,5,6-tetrahydropyrimidin-2-yl)carbamate?
The InChIKey is LSADBUSTYBNICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-2-12-7(11)10-6-8-4-3-5-9-6/h2-5H2,1H3,(H2,8,9,10,11).
What are the key properties of ethyl N-(1,4,5,6-tetrahydropyrimidin-2-yl)carbamate?
ethyl N-(1,4,5,6-tetrahydropyrimidin-2-yl)carbamate has a molecular weight of 171.20 g/mol, XLogP of 0.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1,4,5,6-tetrahydropyrimidin-2-yl)carbamate is sourced from PubChem (CID 23338144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).