4-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluoro-N,N-dimethylbenzamide

C23H21FN4O — CID 58072777

IUPAC4-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluoro-N,N-dimethylbenzamide
SMILESCCc1ncnc(-c2ccc(C(=O)N(C)C)c(F)c2)c1C#Cc1ccc(C)nc1
InChIInChI=1S/C23H21FN4O/c1-5-21-19(10-8-16-7-6-15(2)25-13-16)22(27-14-26-21)17-9-11-18(20(24)12-17)23(29)28(3)4/h6-7,9,11-14H,5H2,1-4H3
InChIKeyPNUZCCBBXZBXAJ-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.65
Rot. Bonds3

About 4-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluoro-N,N-dimethylbenzamide

4-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluoro-N,N-dimethylbenzamide (PubChem CID 58072777) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluoro-N,N-dimethylbenzamide
PubChem CID58072777
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name4-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluoro-N,N-dimethylbenzamide
SMILESCCc1ncnc(-c2ccc(C(=O)N(C)C)c(F)c2)c1C#Cc1ccc(C)nc1
InChIInChI=1S/C23H21FN4O/c1-5-21-19(10-8-16-7-6-15(2)25-13-16)22(27-14-26-21)17-9-11-18(20(24)12-17)23(29)28(3)4/h6-7,9,11-14H,5H2,1-4H3
InChIKeyPNUZCCBBXZBXAJ-UHFFFAOYSA-N
XLogP3.65
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 4-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluoro-N,N-dimethylbenzamide (CID 58072777) is 4-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 4-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluoro-N,N-dimethylbenzamide is CCc1ncnc(-c2ccc(C(=O)N(C)C)c(F)c2)c1C#Cc1ccc(C)nc1.
What is the InChIKey of 4-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluoro-N,N-dimethylbenzamide?
The InChIKey is PNUZCCBBXZBXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-5-21-19(10-8-16-7-6-15(2)25-13-16)22(27-14-26-21)17-9-11-18(20(24)12-17)23(29)28(3)4/h6-7,9,11-14H,5H2,1-4H3.
What are the key properties of 4-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluoro-N,N-dimethylbenzamide?
4-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 388.45 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 58072777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).