N-[(3-aminophenyl)methyl]-N-ethylpyrimidine-5-carboxamide

C14H16N4O — CID 102921247

IUPACN-[(3-aminophenyl)methyl]-N-ethylpyrimidine-5-carboxamide
SMILESCCN(Cc1cccc(N)c1)C(=O)c1cncnc1
InChIInChI=1S/C14H16N4O/c1-2-18(9-11-4-3-5-13(15)6-11)14(19)12-7-16-10-17-8-12/h3-8,10H,2,9,15H2,1H3
InChIKeySDHBBRCBPXMSGD-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.72
Rot. Bonds4

About N-[(3-aminophenyl)methyl]-N-ethylpyrimidine-5-carboxamide

N-[(3-aminophenyl)methyl]-N-ethylpyrimidine-5-carboxamide (PubChem CID 102921247) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-N-ethylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-N-ethylpyrimidine-5-carboxamide
PubChem CID102921247
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC NameN-[(3-aminophenyl)methyl]-N-ethylpyrimidine-5-carboxamide
SMILESCCN(Cc1cccc(N)c1)C(=O)c1cncnc1
InChIInChI=1S/C14H16N4O/c1-2-18(9-11-4-3-5-13(15)6-11)14(19)12-7-16-10-17-8-12/h3-8,10H,2,9,15H2,1H3
InChIKeySDHBBRCBPXMSGD-UHFFFAOYSA-N
XLogP1.72
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-aminophenyl)methyl]-N-ethylpyridine-4-carboxamide
CID 43459023
N-[(3-aminophenyl)methyl]-N-ethyl-4-iodobenzamide
CID 43458930
N-[(3-aminophenyl)methyl]-N-ethyl-6-methylpyridine-3-carboxamide
CID 43458991
3-amino-N-ethyl-N-[(3-methylphenyl)methyl]benzamide
CID 60939211
N-[(3-aminophenyl)methyl]-N-ethyl-3,5-difluorobenzamide
CID 43458961
N-[(3-aminophenyl)methyl]-N-ethyl-3,4-difluorobenzamide
CID 43458956
3-amino-N-ethyl-N-(pyridin-4-ylmethyl)benzamide
CID 54905832
N-[(3-aminophenyl)methyl]-N-ethyl-3-fluoropyridine-4-carboxamide
CID 64948867
N-[(3-aminophenyl)methyl]-N-ethyl-2-methylbenzamide
CID 43459006
N-[(3-aminophenyl)methyl]-N-ethyl-3-methylpyridine-2-carboxamide
CID 62340614
N-[(3-aminophenyl)methyl]-N-ethyl-2,5-dimethylbenzamide
CID 43458950
3-amino-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 119863755

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-N-ethylpyrimidine-5-carboxamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-N-ethylpyrimidine-5-carboxamide (CID 102921247) is N-[(3-aminophenyl)methyl]-N-ethylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-N-ethylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-N-ethylpyrimidine-5-carboxamide is CCN(Cc1cccc(N)c1)C(=O)c1cncnc1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-N-ethylpyrimidine-5-carboxamide?
The InChIKey is SDHBBRCBPXMSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-2-18(9-11-4-3-5-13(15)6-11)14(19)12-7-16-10-17-8-12/h3-8,10H,2,9,15H2,1H3.
What are the key properties of N-[(3-aminophenyl)methyl]-N-ethylpyrimidine-5-carboxamide?
N-[(3-aminophenyl)methyl]-N-ethylpyrimidine-5-carboxamide has a molecular weight of 256.31 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-N-ethylpyrimidine-5-carboxamide is sourced from PubChem (CID 102921247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).