2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)pyrimidine-5-carboxylic acid;N',N'-dimethylethane-1,2-diamine

C19H29FN6O3 — CID 22674291

IUPAC2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)pyrimidine-5-carboxylic acid;N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCN.CN(C)CCNc1ncc(C(=O)O)c(Oc2ccc(F)cc2)n1
InChIInChI=1S/C15H17FN4O3.C4H12N2/c1-20(2)8-7-17-15-18-9-12(14(21)22)13(19-15)23-11-5-3-10(16)4-6-11;1-6(2)4-3-5/h3-6,9H,7-8H2,1-2H3,(H,21,22)(H,17,18,19);3-5H2,1-2H3
InChIKeyWFGXTTQWGLUGGH-UHFFFAOYSA-N
MW408.48 g/mol
LogP1.59
Rot. Bonds9

About 2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)pyrimidine-5-carboxylic acid;N',N'-dimethylethane-1,2-diamine

2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)pyrimidine-5-carboxylic acid;N',N'-dimethylethane-1,2-diamine (PubChem CID 22674291) has the molecular formula C19H29FN6O3 and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)pyrimidine-5-carboxylic acid;N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)pyrimidine-5-carboxylic acid;N',N'-dimethylethane-1,2-diamine
PubChem CID22674291
Molecular FormulaC19H29FN6O3
Molecular Weight408.48 g/mol
Exact Mass408.23
IUPAC Name2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)pyrimidine-5-carboxylic acid;N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCN.CN(C)CCNc1ncc(C(=O)O)c(Oc2ccc(F)cc2)n1
InChIInChI=1S/C15H17FN4O3.C4H12N2/c1-20(2)8-7-17-15-18-9-12(14(21)22)13(19-15)23-11-5-3-10(16)4-6-11;1-6(2)4-3-5/h3-6,9H,7-8H2,1-2H3,(H,21,22)(H,17,18,19);3-5H2,1-2H3
InChIKeyWFGXTTQWGLUGGH-UHFFFAOYSA-N
XLogP1.59
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)pyrimidine-5-carboxylic acid
CID 22674292
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)-N-methylpyrimidine-5-carboxamide;N',N'-dimethylethane-1,2-diamine
CID 160738074
N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chlorophenoxy)-2-[2-(dimethylamino)ethylamino]-N-methylpyrimidine-5-carboxamide
CID 10304237
5-fluoro-4-(4-fluorophenoxy)-N-propylpyrimidin-2-amine
CID 80870299
2-[2-(dimethylamino)ethylamino]-5-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid
CID 23512572
2-[2-(dimethylamino)ethylamino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109252869
5-fluoro-4-phenoxy-N-propylpyrimidin-2-amine
CID 80869263
2-[2-[ethyl(methyl)amino]ethylamino]-4-methylpyrimidine-5-carboxylic acid
CID 83181383
4-fluorophenol;4-(4-fluorophenoxy)-2-pyridin-4-ylpyrimidine-5-carboxylic acid
CID 22674348
6-[2-(dimethylamino)ethylamino]-1-(4-fluorophenyl)indazole-4-carboxylic acid
CID 66917021
2-[2-[cyclopentyl(methyl)amino]ethylamino]-4-methylpyrimidine-5-carboxylic acid
CID 83181981
N-[5-[2-(dimethylamino)ethylamino]-2-pyridinyl]-4-methoxybenzamide
CID 113025505

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)pyrimidine-5-carboxylic acid;N',N'-dimethylethane-1,2-diamine?
The IUPAC name of 2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)pyrimidine-5-carboxylic acid;N',N'-dimethylethane-1,2-diamine (CID 22674291) is 2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)pyrimidine-5-carboxylic acid;N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for 2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)pyrimidine-5-carboxylic acid;N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for 2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)pyrimidine-5-carboxylic acid;N',N'-dimethylethane-1,2-diamine is CN(C)CCN.CN(C)CCNc1ncc(C(=O)O)c(Oc2ccc(F)cc2)n1.
What is the InChIKey of 2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)pyrimidine-5-carboxylic acid;N',N'-dimethylethane-1,2-diamine?
The InChIKey is WFGXTTQWGLUGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O3.C4H12N2/c1-20(2)8-7-17-15-18-9-12(14(21)22)13(19-15)23-11-5-3-10(16)4-6-11;1-6(2)4-3-5/h3-6,9H,7-8H2,1-2H3,(H,21,22)(H,17,18,19);3-5H2,1-2H3.
What are the key properties of 2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)pyrimidine-5-carboxylic acid;N',N'-dimethylethane-1,2-diamine?
2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)pyrimidine-5-carboxylic acid;N',N'-dimethylethane-1,2-diamine has a molecular weight of 408.48 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)pyrimidine-5-carboxylic acid;N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 22674291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).