3-[[2-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide

C19H26FN5O2 — CID 20800491

IUPAC3-[[2-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
SMILESCONC(=O)c1ccc(C)c(Nc2cc(F)nc(N(C)CC(C)(C)C)n2)c1
InChIInChI=1S/C19H26FN5O2/c1-12-7-8-13(17(26)24-27-6)9-14(12)21-16-10-15(20)22-18(23-16)25(5)11-19(2,3)4/h7-10H,11H2,1-6H3,(H,24,26)(H,21,22,23)
InChIKeyITQQKMDJTOWLHC-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.44
Rot. Bonds6

About 3-[[2-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide

3-[[2-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide (PubChem CID 20800491) has the molecular formula C19H26FN5O2 and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-[[2-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide.

Molecular Properties

Compound Name3-[[2-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
PubChem CID20800491
Molecular FormulaC19H26FN5O2
Molecular Weight375.45 g/mol
Exact Mass375.21
IUPAC Name3-[[2-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
SMILESCONC(=O)c1ccc(C)c(Nc2cc(F)nc(N(C)CC(C)(C)C)n2)c1
InChIInChI=1S/C19H26FN5O2/c1-12-7-8-13(17(26)24-27-6)9-14(12)21-16-10-15(20)22-18(23-16)25(5)11-19(2,3)4/h7-10H,11H2,1-6H3,(H,24,26)(H,21,22,23)
InChIKeyITQQKMDJTOWLHC-UHFFFAOYSA-N
XLogP3.44
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
The IUPAC name of 3-[[2-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide (CID 20800491) is 3-[[2-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide.
What is the SMILES notation for 3-[[2-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
The canonical SMILES for 3-[[2-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide is CONC(=O)c1ccc(C)c(Nc2cc(F)nc(N(C)CC(C)(C)C)n2)c1.
What is the InChIKey of 3-[[2-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
The InChIKey is ITQQKMDJTOWLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O2/c1-12-7-8-13(17(26)24-27-6)9-14(12)21-16-10-15(20)22-18(23-16)25(5)11-19(2,3)4/h7-10H,11H2,1-6H3,(H,24,26)(H,21,22,23).
What are the key properties of 3-[[2-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
3-[[2-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide has a molecular weight of 375.45 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide is sourced from PubChem (CID 20800491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).