6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine;N,N-diethylethanamine;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate

C27H44ClN7O4S — CID 91616247

IUPAC6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine;N,N-diethylethanamine;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate
SMILESCCN(CC)CC.CCOC(=O)CNCc1cccc(CN2CCCC2)c1.CSc1nc(N)c([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C16H24N2O2.C6H15N.C5H5ClN4O2S/c1-2-20-16(19)12-17-11-14-6-5-7-15(10-14)13-18-8-3-4-9-18;1-4-7(5-2)6-3;1-13-5-8-3(6)2(10(11)12)4(7)9-5/h5-7,10,17H,2-4,8-9,11-13H2,1H3;4-6H2,1-3H3;1H3,(H2,7,8,9)
InChIKeyUFRLKHMJKUUGJZ-UHFFFAOYSA-N
MW598.21 g/mol
LogP4.63
Rot. Bonds12

About 6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine;N,N-diethylethanamine;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate

6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine;N,N-diethylethanamine;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate (PubChem CID 91616247) has the molecular formula C27H44ClN7O4S and a molecular weight of 598.21 g/mol. Its IUPAC name is 6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine;N,N-diethylethanamine;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate.

Molecular Properties

Compound Name6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine;N,N-diethylethanamine;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate
PubChem CID91616247
Molecular FormulaC27H44ClN7O4S
Molecular Weight598.21 g/mol
Exact Mass597.29
IUPAC Name6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine;N,N-diethylethanamine;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate
SMILESCCN(CC)CC.CCOC(=O)CNCc1cccc(CN2CCCC2)c1.CSc1nc(N)c([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C16H24N2O2.C6H15N.C5H5ClN4O2S/c1-2-20-16(19)12-17-11-14-6-5-7-15(10-14)13-18-8-3-4-9-18;1-4-7(5-2)6-3;1-13-5-8-3(6)2(10(11)12)4(7)9-5/h5-7,10,17H,2-4,8-9,11-13H2,1H3;4-6H2,1-3H3;1H3,(H2,7,8,9)
InChIKeyUFRLKHMJKUUGJZ-UHFFFAOYSA-N
XLogP4.63
TPSA139.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.21
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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Related Compounds

(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-[(6-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 89052846
ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[3-(cyclopentylmethyl)phenyl]methyl]amino]acetate
CID 118671210
ethyl 2-[[6-amino-5-nitro-2-(5,5,5-trifluoropentyl)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 163429956
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-2-methyl-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 89445604
CID 160943724
CID 160943724
2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetic acid
CID 126604086
ethyl 2-[[6-(aminodiazenyl)-2-butoxy-5-nitropyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 126582031
N-[4-amino-2-(cyclopropylamino)-6-methylpyrimidin-5-yl]-2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetamide
CID 163584738
CID 158176465
CID 158176465
ethyl 2-[[6-amino-2-[methyl(propyl)carbamoyl]-5-nitropyrimidin-4-yl]-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;hydrochloride
CID 162308948

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine;N,N-diethylethanamine;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate?
The IUPAC name of 6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine;N,N-diethylethanamine;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate (CID 91616247) is 6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine;N,N-diethylethanamine;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate.
What is the SMILES notation for 6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine;N,N-diethylethanamine;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate?
The canonical SMILES for 6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine;N,N-diethylethanamine;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate is CCN(CC)CC.CCOC(=O)CNCc1cccc(CN2CCCC2)c1.CSc1nc(N)c([N+](=O)[O-])c(Cl)n1.
What is the InChIKey of 6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine;N,N-diethylethanamine;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate?
The InChIKey is UFRLKHMJKUUGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2.C6H15N.C5H5ClN4O2S/c1-2-20-16(19)12-17-11-14-6-5-7-15(10-14)13-18-8-3-4-9-18;1-4-7(5-2)6-3;1-13-5-8-3(6)2(10(11)12)4(7)9-5/h5-7,10,17H,2-4,8-9,11-13H2,1H3;4-6H2,1-3H3;1H3,(H2,7,8,9).
What are the key properties of 6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine;N,N-diethylethanamine;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate?
6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine;N,N-diethylethanamine;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate has a molecular weight of 598.21 g/mol, XLogP of 4.63, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine;N,N-diethylethanamine;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate is sourced from PubChem (CID 91616247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).