N-[2-[[5-[2-[(dimethylamino)methyl]phenyl]pyrimidin-4-yl]amino]ethyl]acetamide

C17H23N5O — CID 3232983

IUPACN-[2-[[5-[2-[(dimethylamino)methyl]phenyl]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1ncncc1-c1ccccc1CN(C)C
InChIInChI=1S/C17H23N5O/c1-13(23)19-8-9-20-17-16(10-18-12-21-17)15-7-5-4-6-14(15)11-22(2)3/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,23)(H,18,20,21)
InChIKeyMCKXXEGLIKWKJH-UHFFFAOYSA-N
MW313.41 g/mol
LogP1.75
Rot. Bonds7

About N-[2-[[5-[2-[(dimethylamino)methyl]phenyl]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[5-[2-[(dimethylamino)methyl]phenyl]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 3232983) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is N-[2-[[5-[2-[(dimethylamino)methyl]phenyl]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[5-[2-[(dimethylamino)methyl]phenyl]pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID3232983
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC NameN-[2-[[5-[2-[(dimethylamino)methyl]phenyl]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1ncncc1-c1ccccc1CN(C)C
InChIInChI=1S/C17H23N5O/c1-13(23)19-8-9-20-17-16(10-18-12-21-17)15-7-5-4-6-14(15)11-22(2)3/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,23)(H,18,20,21)
InChIKeyMCKXXEGLIKWKJH-UHFFFAOYSA-N
XLogP1.75
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.75
H-Bond Donors ≤ 52
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-[[5-[2-[(dimethylamino)methyl]phenyl]pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[5-[2-[(dimethylamino)methyl]phenyl]pyrimidin-4-yl]amino]ethyl]acetamide (CID 3232983) is N-[2-[[5-[2-[(dimethylamino)methyl]phenyl]pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[5-[2-[(dimethylamino)methyl]phenyl]pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[5-[2-[(dimethylamino)methyl]phenyl]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1ncncc1-c1ccccc1CN(C)C.
What is the InChIKey of N-[2-[[5-[2-[(dimethylamino)methyl]phenyl]pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is MCKXXEGLIKWKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-13(23)19-8-9-20-17-16(10-18-12-21-17)15-7-5-4-6-14(15)11-22(2)3/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,23)(H,18,20,21).
What are the key properties of N-[2-[[5-[2-[(dimethylamino)methyl]phenyl]pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[5-[2-[(dimethylamino)methyl]phenyl]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 313.41 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[2-[(dimethylamino)methyl]phenyl]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 3232983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).