ethyl 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]benzoate

C21H28N6O4 — CID 21080670

IUPACethyl 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)c1
InChIInChI=1S/C21H28N6O4/c1-2-31-20(28)16-4-3-5-17(10-16)25-21-24-13-18(27(29)30)19(26-21)23-12-15-8-6-14(11-22)7-9-15/h3-5,10,13-15H,2,6-9,11-12,22H2,1H3,(H2,23,24,25,26)
InChIKeyAOCGJOQGHRQONP-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.48
Rot. Bonds9

About ethyl 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]benzoate

ethyl 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]benzoate (PubChem CID 21080670) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]benzoate
PubChem CID21080670
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Nameethyl 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)c1
InChIInChI=1S/C21H28N6O4/c1-2-31-20(28)16-4-3-5-17(10-16)25-21-24-13-18(27(29)30)19(26-21)23-12-15-8-6-14(11-22)7-9-15/h3-5,10,13-15H,2,6-9,11-12,22H2,1H3,(H2,23,24,25,26)
InChIKeyAOCGJOQGHRQONP-UHFFFAOYSA-N
XLogP3.48
TPSA145.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]benzoate (CID 21080670) is ethyl 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)c1.
What is the InChIKey of ethyl 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]benzoate?
The InChIKey is AOCGJOQGHRQONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-2-31-20(28)16-4-3-5-17(10-16)25-21-24-13-18(27(29)30)19(26-21)23-12-15-8-6-14(11-22)7-9-15/h3-5,10,13-15H,2,6-9,11-12,22H2,1H3,(H2,23,24,25,26).
What are the key properties of ethyl 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]benzoate?
ethyl 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]benzoate has a molecular weight of 428.49 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 21080670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).