(3-carboxyphenyl)-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]-dihydroxyazanium;propane

C22H26ClN4O4+ — CID 176971141

IUPAC(3-carboxyphenyl)-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]-dihydroxyazanium;propane
SMILESCCC.Cc1cccc(C)c1-c1cc(Cl)nc(N[N+](O)(O)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C19H17ClN4O4.C3H8/c1-11-5-3-6-12(2)17(11)15-10-16(20)22-19(21-15)23-24(27,28)14-8-4-7-13(9-14)18(25)26;1-3-2/h3-10,27-28H,1-2H3,(H-,21,22,23,25,26);3H2,1-2H3/p+1
InChIKeyGIUIAMGLIKUGBK-UHFFFAOYSA-O
MW445.93 g/mol
LogP5.64
Rot. Bonds5

About (3-carboxyphenyl)-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]-dihydroxyazanium;propane

(3-carboxyphenyl)-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]-dihydroxyazanium;propane (PubChem CID 176971141) has the molecular formula C22H26ClN4O4+ and a molecular weight of 445.93 g/mol. Its IUPAC name is (3-carboxyphenyl)-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]-dihydroxyazanium;propane.

Molecular Properties

Compound Name(3-carboxyphenyl)-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]-dihydroxyazanium;propane
PubChem CID176971141
Molecular FormulaC22H26ClN4O4+
Molecular Weight445.93 g/mol
Exact Mass445.16
IUPAC Name(3-carboxyphenyl)-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]-dihydroxyazanium;propane
SMILESCCC.Cc1cccc(C)c1-c1cc(Cl)nc(N[N+](O)(O)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C19H17ClN4O4.C3H8/c1-11-5-3-6-12(2)17(11)15-10-16(20)22-19(21-15)23-24(27,28)14-8-4-7-13(9-14)18(25)26;1-3-2/h3-10,27-28H,1-2H3,(H-,21,22,23,25,26);3H2,1-2H3/p+1
InChIKeyGIUIAMGLIKUGBK-UHFFFAOYSA-O
XLogP5.64
TPSA115.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.93
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-(2-methyl-3-propan-2-yloxydecoxy)pyrimidin-2-yl]amino]-dihydroxyazanium
CID 176970656
4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-amine;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;methyl 3-chlorosulfonylbenzoate
CID 167604830
3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid
CID 163243669
4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-amine
CID 155169736
tert-butyl N-[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamate;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 167536366
(3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-[[7-[(Z)-1-[[(Z)-3-[(E)-2-[1-(trifluoromethyl)cyclopropyl]prop-1-enyl]hex-3-en-2-ylidene]amino]prop-1-enyl]azepan-2-yl]methoxy]pyrimidin-2-yl]amino]-dihydroxyazanium
CID 176971221
methyl 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-4-carboxylate
CID 163243720
3-[[4-chloro-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 167017322
3-[2-(benzenesulfonamido)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-chlorobenzoic acid
CID 163248006
tert-butyl 4-[[[3-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoyl]amino]methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 166998822
methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate
CID 163242879
3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-N-(3-hydroxypropyl)-N-(pyridin-2-ylmethyl)benzamide
CID 167012519

Frequently Asked Questions

What is the IUPAC name of (3-carboxyphenyl)-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]-dihydroxyazanium;propane?
The IUPAC name of (3-carboxyphenyl)-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]-dihydroxyazanium;propane (CID 176971141) is (3-carboxyphenyl)-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]-dihydroxyazanium;propane.
What is the SMILES notation for (3-carboxyphenyl)-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]-dihydroxyazanium;propane?
The canonical SMILES for (3-carboxyphenyl)-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]-dihydroxyazanium;propane is CCC.Cc1cccc(C)c1-c1cc(Cl)nc(N[N+](O)(O)c2cccc(C(=O)O)c2)n1.
What is the InChIKey of (3-carboxyphenyl)-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]-dihydroxyazanium;propane?
The InChIKey is GIUIAMGLIKUGBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17ClN4O4.C3H8/c1-11-5-3-6-12(2)17(11)15-10-16(20)22-19(21-15)23-24(27,28)14-8-4-7-13(9-14)18(25)26;1-3-2/h3-10,27-28H,1-2H3,(H-,21,22,23,25,26);3H2,1-2H3/p+1.
What are the key properties of (3-carboxyphenyl)-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]-dihydroxyazanium;propane?
(3-carboxyphenyl)-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]-dihydroxyazanium;propane has a molecular weight of 445.93 g/mol, XLogP of 5.64, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxyphenyl)-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]-dihydroxyazanium;propane is sourced from PubChem (CID 176971141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).