4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde

C15H19N5O2S — CID 169232854

IUPAC4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1ncc(C=O)c(Nc2ccc(OCCN(C)C)nc2)n1
InChIInChI=1S/C15H19N5O2S/c1-20(2)6-7-22-13-5-4-12(9-16-13)18-14-11(10-21)8-17-15(19-14)23-3/h4-5,8-10H,6-7H2,1-3H3,(H,17,18,19)
InChIKeyIDGDMZSFXWVRFG-UHFFFAOYSA-N
MW333.42 g/mol
LogP2.09
Rot. Bonds8

About 4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde

4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde (PubChem CID 169232854) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is 4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde
PubChem CID169232854
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1ncc(C=O)c(Nc2ccc(OCCN(C)C)nc2)n1
InChIInChI=1S/C15H19N5O2S/c1-20(2)6-7-22-13-5-4-12(9-16-13)18-14-11(10-21)8-17-15(19-14)23-3/h4-5,8-10H,6-7H2,1-3H3,(H,17,18,19)
InChIKeyIDGDMZSFXWVRFG-UHFFFAOYSA-N
XLogP2.09
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 28905557
4-(3-aminosulfanylanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 164926217
N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-8-methoxy-3H-pyrazolo[5,4-c]quinolin-4-amine
CID 71139901
4-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]-2-methylpyrimidine-5-carbothialdehyde
CID 176656316
N-[2-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]pyrimidin-4-yl]-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]formamide
CID 154974385
4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;4-(methylamino)-2-methylsulfanylpyrimidin-5-ol
CID 157091027
N-[2-[2-(dimethylamino)ethoxy]quinolin-6-yl]acetamide
CID 45273437
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]quinolin-3-yl]ethanone
CID 66715945
[4-[2-(dimethylamino)ethoxy]phenyl]-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methanone
CID 13362185
3-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)oxy-N,N-dimethylpropan-1-amine
CID 80920197
1-(4-chlorophenyl)-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]cyclohexane-1-carboxamide
CID 100781335
N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-amine
CID 158104618

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde (CID 169232854) is 4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde is CSc1ncc(C=O)c(Nc2ccc(OCCN(C)C)nc2)n1.
What is the InChIKey of 4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde?
The InChIKey is IDGDMZSFXWVRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-20(2)6-7-22-13-5-4-12(9-16-13)18-14-11(10-21)8-17-15(19-14)23-3/h4-5,8-10H,6-7H2,1-3H3,(H,17,18,19).
What are the key properties of 4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde?
4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde has a molecular weight of 333.42 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 169232854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).