5-[2-(3,5-dichloroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid

C20H21Cl2N5O2S — CID 59354167

IUPAC5-[2-(3,5-dichloroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid
SMILESCN(C)CCCNc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1-c1ccc(C(=O)O)s1
InChIInChI=1S/C20H21Cl2N5O2S/c1-27(2)7-3-6-23-18-15(16-4-5-17(30-16)19(28)29)11-24-20(26-18)25-14-9-12(21)8-13(22)10-14/h4-5,8-11H,3,6-7H2,1-2H3,(H,28,29)(H2,23,24,25,26)
InChIKeyDNHMQXJFBWFPPU-UHFFFAOYSA-N
MW466.39 g/mol
LogP5.32
Rot. Bonds9

About 5-[2-(3,5-dichloroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid

5-[2-(3,5-dichloroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid (PubChem CID 59354167) has the molecular formula C20H21Cl2N5O2S and a molecular weight of 466.39 g/mol. Its IUPAC name is 5-[2-(3,5-dichloroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3,5-dichloroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid
PubChem CID59354167
Molecular FormulaC20H21Cl2N5O2S
Molecular Weight466.39 g/mol
Exact Mass465.08
IUPAC Name5-[2-(3,5-dichloroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid
SMILESCN(C)CCCNc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1-c1ccc(C(=O)O)s1
InChIInChI=1S/C20H21Cl2N5O2S/c1-27(2)7-3-6-23-18-15(16-4-5-17(30-16)19(28)29)11-24-20(26-18)25-14-9-12(21)8-13(22)10-14/h4-5,8-11H,3,6-7H2,1-2H3,(H,28,29)(H2,23,24,25,26)
InChIKeyDNHMQXJFBWFPPU-UHFFFAOYSA-N
XLogP5.32
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.39
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-[3,5-bis(trifluoromethyl)anilino]-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid
CID 59354565
5-[2-(4-chloro-2-methoxy-5-methylanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid
CID 59353358
N-benzyl-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxamide
CID 59354172
4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide
CID 59353251
2-N-(3-chloro-4-fluorophenyl)-5-(2,6-dimethoxy-4-pyridinyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 59353681
3-N-(3,5-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945579
4-N-(3,5-dichlorophenyl)-6-N-[3-(dimethylamino)propyl]pyrimidine-4,6-diamine
CID 112857881
N-(5-chloropyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 79555337
1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid
CID 106766513
1-[3-[[5-bromo-4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]-3-pentylurea
CID 142900549
N-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide
CID 109253577
N-(3,5-dichlorophenyl)-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109344839

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dichloroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-(3,5-dichloroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid (CID 59354167) is 5-[2-(3,5-dichloroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-(3,5-dichloroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-(3,5-dichloroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid is CN(C)CCCNc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1-c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[2-(3,5-dichloroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The InChIKey is DNHMQXJFBWFPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5O2S/c1-27(2)7-3-6-23-18-15(16-4-5-17(30-16)19(28)29)11-24-20(26-18)25-14-9-12(21)8-13(22)10-14/h4-5,8-11H,3,6-7H2,1-2H3,(H,28,29)(H2,23,24,25,26).
What are the key properties of 5-[2-(3,5-dichloroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid?
5-[2-(3,5-dichloroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid has a molecular weight of 466.39 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dichloroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59354167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).