2-[[6-[4-cyano-3-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]-5-(diaminomethylideneamino)pentanoic acid

C20H25N9O6S — CID 67591312

IUPAC2-[[6-[4-cyano-3-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCN(C)c1cc(Oc2nc(S(C)=O)nc(NC(CCCN=C(N)N)C(=O)O)c2[N+](=O)[O-])ccc1C#N
InChIInChI=1S/C20H25N9O6S/c1-28(2)14-9-12(7-6-11(14)10-21)35-17-15(29(32)33)16(26-20(27-17)36(3)34)25-13(18(30)31)5-4-8-24-19(22)23/h6-7,9,13H,4-5,8H2,1-3H3,(H,30,31)(H4,22,23,24)(H,25,26,27)
InChIKeyLEVBTBWLHXKSAG-UHFFFAOYSA-N
MW519.54 g/mol
LogP0.77
Rot. Bonds12

About 2-[[6-[4-cyano-3-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[6-[4-cyano-3-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 67591312) has the molecular formula C20H25N9O6S and a molecular weight of 519.54 g/mol. Its IUPAC name is 2-[[6-[4-cyano-3-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name2-[[6-[4-cyano-3-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID67591312
Molecular FormulaC20H25N9O6S
Molecular Weight519.54 g/mol
Exact Mass519.16
IUPAC Name2-[[6-[4-cyano-3-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCN(C)c1cc(Oc2nc(S(C)=O)nc(NC(CCCN=C(N)N)C(=O)O)c2[N+](=O)[O-])ccc1C#N
InChIInChI=1S/C20H25N9O6S/c1-28(2)14-9-12(7-6-11(14)10-21)35-17-15(29(32)33)16(26-20(27-17)36(3)34)25-13(18(30)31)5-4-8-24-19(22)23/h6-7,9,13H,4-5,8H2,1-3H3,(H,30,31)(H4,22,23,24)(H,25,26,27)
InChIKeyLEVBTBWLHXKSAG-UHFFFAOYSA-N
XLogP0.77
TPSA235.98 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.54
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]butanedioic acid
CID 67612917
2-[6-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoic acid
CID 21469137
2-[[6-[5-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]amino]-3-hydroxypropanoic acid
CID 22102680
5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid
CID 174579623
(2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 15157519
(2R)-5-(diaminomethylideneamino)-2-nitramidopentanoic acid
CID 44593755
2-[[6-[3-(dimethylcarbamoyl)-5-(trifluoromethyl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-methylpentanoic acid
CID 22102537
(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline
CID 66595285
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
2-[(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)amino]hexanoic acid
CID 122060444
3-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-(dimethylamino)benzonitrile
CID 18916657
(4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 165358818

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-cyano-3-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of 2-[[6-[4-cyano-3-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 67591312) is 2-[[6-[4-cyano-3-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for 2-[[6-[4-cyano-3-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for 2-[[6-[4-cyano-3-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]-5-(diaminomethylideneamino)pentanoic acid is CN(C)c1cc(Oc2nc(S(C)=O)nc(NC(CCCN=C(N)N)C(=O)O)c2[N+](=O)[O-])ccc1C#N.
What is the InChIKey of 2-[[6-[4-cyano-3-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is LEVBTBWLHXKSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N9O6S/c1-28(2)14-9-12(7-6-11(14)10-21)35-17-15(29(32)33)16(26-20(27-17)36(3)34)25-13(18(30)31)5-4-8-24-19(22)23/h6-7,9,13H,4-5,8H2,1-3H3,(H,30,31)(H4,22,23,24)(H,25,26,27).
What are the key properties of 2-[[6-[4-cyano-3-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]-5-(diaminomethylideneamino)pentanoic acid?
2-[[6-[4-cyano-3-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 519.54 g/mol, XLogP of 0.77, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-cyano-3-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 67591312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).