4-anilino-2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidine-5-carboxylic acid

C22H25N5O4 — CID 18186473

IUPAC4-anilino-2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidine-5-carboxylic acid
SMILESCN(C)CC(O)COc1ccc(Nc2ncc(C(=O)O)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C22H25N5O4/c1-27(2)13-17(28)14-31-18-10-8-16(9-11-18)25-22-23-12-19(21(29)30)20(26-22)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H,29,30)(H2,23,24,25,26)
InChIKeySVIYGTCWWPFHGS-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.96
Rot. Bonds10

About 4-anilino-2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidine-5-carboxylic acid

4-anilino-2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidine-5-carboxylic acid (PubChem CID 18186473) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-anilino-2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-anilino-2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidine-5-carboxylic acid
PubChem CID18186473
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name4-anilino-2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidine-5-carboxylic acid
SMILESCN(C)CC(O)COc1ccc(Nc2ncc(C(=O)O)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C22H25N5O4/c1-27(2)13-17(28)14-31-18-10-8-16(9-11-18)25-22-23-12-19(21(29)30)20(26-22)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H,29,30)(H2,23,24,25,26)
InChIKeySVIYGTCWWPFHGS-UHFFFAOYSA-N
XLogP2.96
TPSA119.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[[4-anilino-5-(ethoxymethyl)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol;dihydrochloride
CID 18186500
1-(dimethylamino)-3-[4-(pyrimidin-2-ylamino)phenoxy]propan-2-ol
CID 158905883
1-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 18186496
1-benzyl-3-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]urea
CID 94813696
2-(4-ethoxyanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83181278
4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid
CID 143285070
4-anilino-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 53215040
methyl 4-[[4-anilino-5-(methylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 143285064
chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate
CID 66916242
1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-3-(1H-pyrazol-4-yl)urea
CID 47085454
4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride
CID 70926607
(2R)-1-(4-aminophenoxy)-3-(dimethylamino)propan-2-ol
CID 51863667

Frequently Asked Questions

What is the IUPAC name of 4-anilino-2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-anilino-2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidine-5-carboxylic acid (CID 18186473) is 4-anilino-2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-anilino-2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-anilino-2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidine-5-carboxylic acid is CN(C)CC(O)COc1ccc(Nc2ncc(C(=O)O)c(Nc3ccccc3)n2)cc1.
What is the InChIKey of 4-anilino-2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidine-5-carboxylic acid?
The InChIKey is SVIYGTCWWPFHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-27(2)13-17(28)14-31-18-10-8-16(9-11-18)25-22-23-12-19(21(29)30)20(26-22)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H,29,30)(H2,23,24,25,26).
What are the key properties of 4-anilino-2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidine-5-carboxylic acid?
4-anilino-2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidine-5-carboxylic acid has a molecular weight of 423.47 g/mol, XLogP of 2.96, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 18186473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).