ethyl 2-[(2-aminocycloheptyl)amino]-4-methylpyrimidine-5-carboxylate

C15H24N4O2 — CID 83180712

IUPACethyl 2-[(2-aminocycloheptyl)amino]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2CCCCCC2N)nc1C
InChIInChI=1S/C15H24N4O2/c1-3-21-14(20)11-9-17-15(18-10(11)2)19-13-8-6-4-5-7-12(13)16/h9,12-13H,3-8,16H2,1-2H3,(H,17,18,19)
InChIKeyVCMIBUQOOXZSCG-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.03
Rot. Bonds4

About ethyl 2-[(2-aminocycloheptyl)amino]-4-methylpyrimidine-5-carboxylate

ethyl 2-[(2-aminocycloheptyl)amino]-4-methylpyrimidine-5-carboxylate (PubChem CID 83180712) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl 2-[(2-aminocycloheptyl)amino]-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-aminocycloheptyl)amino]-4-methylpyrimidine-5-carboxylate
PubChem CID83180712
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Nameethyl 2-[(2-aminocycloheptyl)amino]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2CCCCCC2N)nc1C
InChIInChI=1S/C15H24N4O2/c1-3-21-14(20)11-9-17-15(18-10(11)2)19-13-8-6-4-5-7-12(13)16/h9,12-13H,3-8,16H2,1-2H3,(H,17,18,19)
InChIKeyVCMIBUQOOXZSCG-UHFFFAOYSA-N
XLogP2.03
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-aminocycloheptyl)amino]-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(2-aminocycloheptyl)amino]-4-methylpyrimidine-5-carboxylate (CID 83180712) is ethyl 2-[(2-aminocycloheptyl)amino]-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2-aminocycloheptyl)amino]-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(2-aminocycloheptyl)amino]-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC2CCCCCC2N)nc1C.
What is the InChIKey of ethyl 2-[(2-aminocycloheptyl)amino]-4-methylpyrimidine-5-carboxylate?
The InChIKey is VCMIBUQOOXZSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-3-21-14(20)11-9-17-15(18-10(11)2)19-13-8-6-4-5-7-12(13)16/h9,12-13H,3-8,16H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 2-[(2-aminocycloheptyl)amino]-4-methylpyrimidine-5-carboxylate?
ethyl 2-[(2-aminocycloheptyl)amino]-4-methylpyrimidine-5-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-aminocycloheptyl)amino]-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 83180712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).