N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-fluorobenzamide

C16H20FN5O — CID 52906544

IUPACN-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-fluorobenzamide
SMILESCCNc1cc(C)nc(NCCNC(=O)c2ccccc2F)n1
InChIInChI=1S/C16H20FN5O/c1-3-18-14-10-11(2)21-16(22-14)20-9-8-19-15(23)12-6-4-5-7-13(12)17/h4-7,10H,3,8-9H2,1-2H3,(H,19,23)(H2,18,20,21,22)
InChIKeyGWJGMGJWPFUEQX-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.20
Rot. Bonds7

About N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-fluorobenzamide

N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-fluorobenzamide (PubChem CID 52906544) has the molecular formula C16H20FN5O and a molecular weight of 317.37 g/mol. Its IUPAC name is N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-fluorobenzamide
PubChem CID52906544
Molecular FormulaC16H20FN5O
Molecular Weight317.37 g/mol
Exact Mass317.17
IUPAC NameN-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-fluorobenzamide
SMILESCCNc1cc(C)nc(NCCNC(=O)c2ccccc2F)n1
InChIInChI=1S/C16H20FN5O/c1-3-18-14-10-11(2)21-16(22-14)20-9-8-19-15(23)12-6-4-5-7-13(12)17/h4-7,10H,3,8-9H2,1-2H3,(H,19,23)(H2,18,20,21,22)
InChIKeyGWJGMGJWPFUEQX-UHFFFAOYSA-N
XLogP2.20
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-fluorobenzamide?
The IUPAC name of N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-fluorobenzamide (CID 52906544) is N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-fluorobenzamide is CCNc1cc(C)nc(NCCNC(=O)c2ccccc2F)n1.
What is the InChIKey of N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-fluorobenzamide?
The InChIKey is GWJGMGJWPFUEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O/c1-3-18-14-10-11(2)21-16(22-14)20-9-8-19-15(23)12-6-4-5-7-13(12)17/h4-7,10H,3,8-9H2,1-2H3,(H,19,23)(H2,18,20,21,22).
What are the key properties of N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-fluorobenzamide?
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-fluorobenzamide has a molecular weight of 317.37 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 52906544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).