ethyl 3-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzoate

C21H27N5O2 — CID 19143672

IUPACethyl 3-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(NCCC3=CCCCC3)c2N)c1
InChIInChI=1S/C21H27N5O2/c1-2-28-21(27)16-9-6-10-17(13-16)26-20-18(22)19(24-14-25-20)23-12-11-15-7-4-3-5-8-15/h6-7,9-10,13-14H,2-5,8,11-12,22H2,1H3,(H2,23,24,25,26)
InChIKeyBJLMLQDCPGGGQY-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.28
Rot. Bonds8

About ethyl 3-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzoate

ethyl 3-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzoate (PubChem CID 19143672) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl 3-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzoate
PubChem CID19143672
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Nameethyl 3-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(NCCC3=CCCCC3)c2N)c1
InChIInChI=1S/C21H27N5O2/c1-2-28-21(27)16-9-6-10-17(13-16)26-20-18(22)19(24-14-25-20)23-12-11-15-7-4-3-5-8-15/h6-7,9-10,13-14H,2-5,8,11-12,22H2,1H3,(H2,23,24,25,26)
InChIKeyBJLMLQDCPGGGQY-UHFFFAOYSA-N
XLogP4.28
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzoate (CID 19143672) is ethyl 3-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2ncnc(NCCC3=CCCCC3)c2N)c1.
What is the InChIKey of ethyl 3-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is BJLMLQDCPGGGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-2-28-21(27)16-9-6-10-17(13-16)26-20-18(22)19(24-14-25-20)23-12-11-15-7-4-3-5-8-15/h6-7,9-10,13-14H,2-5,8,11-12,22H2,1H3,(H2,23,24,25,26).
What are the key properties of ethyl 3-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzoate?
ethyl 3-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 381.48 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19143672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).