3-[3-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

C18H23N7O4S — CID 164626263

IUPAC3-[3-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESO=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H23N7O4S/c26-15(27)7-10-21-18(30)20-9-4-8-19-16-14(25(28)29)12-23-17(24-16)22-11-13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11H2,(H,26,27)(H2,20,21,30)(H2,19,22,23,24)
InChIKeyGYRMINWVBRMFEF-UHFFFAOYSA-N
MW433.49 g/mol
LogP1.74
Rot. Bonds12

About 3-[3-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

3-[3-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (PubChem CID 164626263) has the molecular formula C18H23N7O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is 3-[3-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
PubChem CID164626263
Molecular FormulaC18H23N7O4S
Molecular Weight433.49 g/mol
Exact Mass433.15
IUPAC Name3-[3-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESO=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H23N7O4S/c26-15(27)7-10-21-18(30)20-9-4-8-19-16-14(25(28)29)12-23-17(24-16)22-11-13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11H2,(H,26,27)(H2,20,21,30)(H2,19,22,23,24)
InChIKeyGYRMINWVBRMFEF-UHFFFAOYSA-N
XLogP1.74
TPSA154.34 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N2-(4-fluorobenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 10045795
N2-(2-fluorobenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 10318082
N4-((4-(aminomethyl)cyclohexyl)methyl)-N2-benzyl-5-nitropyrimidine-2,4-diamine
CID 21081008
N2-(3-fluorobenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 44440487
N2-(2-nitrobenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 44440495
N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitro-N2-phenethylpyrimidine-2,4-diamine
CID 44440519
3-{[6-(Isopropylanilino)-5-nitro-4-pyrimidinyl]amino}propanoic acid
CID 3818017
(S)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitro-N2-(1-phenylethyl)pyrimidine-2,4-diamine
CID 9977326
(R)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitro-N2-(1-phenylethyl)pyrimidine-2,4-diamine
CID 44440505
Ethyl 2-[benzyl-[5-nitro-2-(2-phenylethylamino)pyrimidin-4-yl]amino]acetate
CID 127048473
3-[3-[[2-(Benzylamino)-5-chloropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164612142
3-[3-[[2-(Benzylamino)-5-bromopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164616481

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The IUPAC name of 3-[3-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (CID 164626263) is 3-[3-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[3-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The canonical SMILES for 3-[3-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is O=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)ncc1[N+](=O)[O-].
What is the InChIKey of 3-[3-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The InChIKey is GYRMINWVBRMFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O4S/c26-15(27)7-10-21-18(30)20-9-4-8-19-16-14(25(28)29)12-23-17(24-16)22-11-13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11H2,(H,26,27)(H2,20,21,30)(H2,19,22,23,24).
What are the key properties of 3-[3-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
3-[3-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid has a molecular weight of 433.49 g/mol, XLogP of 1.74, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is sourced from PubChem (CID 164626263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).