4-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]-2-methylpyrimidine-5-carbothialdehyde

C16H19FN4OS — CID 176656316

IUPAC4-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]-2-methylpyrimidine-5-carbothialdehyde
SMILESCc1ncc(C=S)c(Nc2ccc(OCCN(C)C)c(F)c2)n1
InChIInChI=1S/C16H19FN4OS/c1-11-18-9-12(10-23)16(19-11)20-13-4-5-15(14(17)8-13)22-7-6-21(2)3/h4-5,8-10H,6-7H2,1-3H3,(H,18,19,20)
InChIKeyJVVIEDMZCJHZLQ-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.96
Rot. Bonds7

About 4-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]-2-methylpyrimidine-5-carbothialdehyde

4-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]-2-methylpyrimidine-5-carbothialdehyde (PubChem CID 176656316) has the molecular formula C16H19FN4OS and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]-2-methylpyrimidine-5-carbothialdehyde.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]-2-methylpyrimidine-5-carbothialdehyde
PubChem CID176656316
Molecular FormulaC16H19FN4OS
Molecular Weight334.42 g/mol
Exact Mass334.13
IUPAC Name4-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]-2-methylpyrimidine-5-carbothialdehyde
SMILESCc1ncc(C=S)c(Nc2ccc(OCCN(C)C)c(F)c2)n1
InChIInChI=1S/C16H19FN4OS/c1-11-18-9-12(10-23)16(19-11)20-13-4-5-15(14(17)8-13)22-7-6-21(2)3/h4-5,8-10H,6-7H2,1-3H3,(H,18,19,20)
InChIKeyJVVIEDMZCJHZLQ-UHFFFAOYSA-N
XLogP2.96
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]methanol
CID 107690943
2-[4-(aminomethyl)-2-fluorophenoxy]-N,N-dimethylethanamine
CID 61101901
4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 169232854
4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide
CID 61102663
4-N-(3-fluoro-4-methoxyphenyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine
CID 80778681
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060728
4-[2-(dimethylamino)ethoxy]-3-fluorobenzenesulfonamide
CID 82921210
N-(3-chloro-4-fluorophenyl)-7-[2-(dimethylamino)ethoxy]-6-iodoquinazolin-4-amine
CID 147828198
5-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethoxy]benzaldehyde
CID 87737104
N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174786
3-bromo-N-(4-ethoxy-3-fluorophenyl)-4-methylpyridin-2-amine
CID 106877436
3,5-dibromo-N-(3-fluoro-4-methoxyphenyl)pyridin-2-amine
CID 113413794

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]-2-methylpyrimidine-5-carbothialdehyde?
The IUPAC name of 4-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]-2-methylpyrimidine-5-carbothialdehyde (CID 176656316) is 4-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]-2-methylpyrimidine-5-carbothialdehyde.
What is the SMILES notation for 4-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]-2-methylpyrimidine-5-carbothialdehyde?
The canonical SMILES for 4-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]-2-methylpyrimidine-5-carbothialdehyde is Cc1ncc(C=S)c(Nc2ccc(OCCN(C)C)c(F)c2)n1.
What is the InChIKey of 4-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]-2-methylpyrimidine-5-carbothialdehyde?
The InChIKey is JVVIEDMZCJHZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4OS/c1-11-18-9-12(10-23)16(19-11)20-13-4-5-15(14(17)8-13)22-7-6-21(2)3/h4-5,8-10H,6-7H2,1-3H3,(H,18,19,20).
What are the key properties of 4-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]-2-methylpyrimidine-5-carbothialdehyde?
4-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]-2-methylpyrimidine-5-carbothialdehyde has a molecular weight of 334.42 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]-2-methylpyrimidine-5-carbothialdehyde is sourced from PubChem (CID 176656316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).