ethyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-2-methylpropanoate

C13H18ClN3O2 — CID 157029464

IUPACethyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Nc1nc(Cl)nc2c1CCC2
InChIInChI=1S/C13H18ClN3O2/c1-4-19-11(18)13(2,3)17-10-8-6-5-7-9(8)15-12(14)16-10/h4-7H2,1-3H3,(H,15,16,17)
InChIKeyRLAMRMOLFSSXBI-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.37
Rot. Bonds4

About ethyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-2-methylpropanoate

ethyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-2-methylpropanoate (PubChem CID 157029464) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-2-methylpropanoate
PubChem CID157029464
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Nameethyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Nc1nc(Cl)nc2c1CCC2
InChIInChI=1S/C13H18ClN3O2/c1-4-19-11(18)13(2,3)17-10-8-6-5-7-9(8)15-12(14)16-10/h4-7H2,1-3H3,(H,15,16,17)
InChIKeyRLAMRMOLFSSXBI-UHFFFAOYSA-N
XLogP2.37
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-2-methylpropanoate (CID 157029464) is ethyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-2-methylpropanoate is CCOC(=O)C(C)(C)Nc1nc(Cl)nc2c1CCC2.
What is the InChIKey of ethyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-2-methylpropanoate?
The InChIKey is RLAMRMOLFSSXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-4-19-11(18)13(2,3)17-10-8-6-5-7-9(8)15-12(14)16-10/h4-7H2,1-3H3,(H,15,16,17).
What are the key properties of ethyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-2-methylpropanoate?
ethyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-2-methylpropanoate has a molecular weight of 283.76 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-2-methylpropanoate is sourced from PubChem (CID 157029464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).