ethyl 2-[(6-amino-2-methyl-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate

C21H28N6O4 — CID 89445604

IUPACethyl 2-[(6-amino-2-methyl-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccc(CN2CCCC2)cc1)c1nc(C)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C21H28N6O4/c1-3-31-18(28)14-26(21-19(27(29)30)20(22)23-15(2)24-21)13-17-8-6-16(7-9-17)12-25-10-4-5-11-25/h6-9H,3-5,10-14H2,1-2H3,(H2,22,23,24)
InChIKeyWPCUXAYYPIJVTP-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.44
Rot. Bonds9

About ethyl 2-[(6-amino-2-methyl-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate

ethyl 2-[(6-amino-2-methyl-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate (PubChem CID 89445604) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl 2-[(6-amino-2-methyl-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-amino-2-methyl-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
PubChem CID89445604
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Nameethyl 2-[(6-amino-2-methyl-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccc(CN2CCCC2)cc1)c1nc(C)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C21H28N6O4/c1-3-31-18(28)14-26(21-19(27(29)30)20(22)23-15(2)24-21)13-17-8-6-16(7-9-17)12-25-10-4-5-11-25/h6-9H,3-5,10-14H2,1-2H3,(H2,22,23,24)
InChIKeyWPCUXAYYPIJVTP-UHFFFAOYSA-N
XLogP2.44
TPSA127.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.44
H-Bond Donors ≤ 51
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'}

Analyze ethyl 2-[(6-amino-2-methyl-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[6-amino-2-[methyl(propyl)carbamoyl]-5-nitropyrimidin-4-yl]-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;hydrochloride
CID 162308948
ethyl 2-[(6-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 89052846
ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 158216631
ethyl 2-[[6-amino-5-nitro-2-(5,5,5-trifluoropentyl)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 163429956
(4-amino-6-chloro-5-nitropyrimidin-2-yl)methanethiol;(4,6-dichloro-5-nitropyrimidin-2-yl)methanethiol;ethyl 2-[[6-amino-5-nitro-2-(sulfanylmethyl)pyrimidin-4-yl]-[(3-ethylphenyl)methyl]amino]acetate;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate
CID 160627341
ethyl 2-[benzyl-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]acetate
CID 5154434
CID 160943724
CID 160943724
ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate
CID 59359796
ethyl 2-[[6-(aminodiazenyl)-2-butoxy-5-nitropyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 126582031
CID 158535207
CID 158535207
ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[3-(cyclopentylmethyl)phenyl]methyl]amino]acetate
CID 118671210
4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;methane
CID 158859748

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-amino-2-methyl-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate?
The IUPAC name of ethyl 2-[(6-amino-2-methyl-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate (CID 89445604) is ethyl 2-[(6-amino-2-methyl-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[(6-amino-2-methyl-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate?
The canonical SMILES for ethyl 2-[(6-amino-2-methyl-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate is CCOC(=O)CN(Cc1ccc(CN2CCCC2)cc1)c1nc(C)nc(N)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(6-amino-2-methyl-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate?
The InChIKey is WPCUXAYYPIJVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-3-31-18(28)14-26(21-19(27(29)30)20(22)23-15(2)24-21)13-17-8-6-16(7-9-17)12-25-10-4-5-11-25/h6-9H,3-5,10-14H2,1-2H3,(H2,22,23,24).
What are the key properties of ethyl 2-[(6-amino-2-methyl-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate?
ethyl 2-[(6-amino-2-methyl-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate has a molecular weight of 428.49 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-amino-2-methyl-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate is sourced from PubChem (CID 89445604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).