3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzamide

C12H16N4O — CID 119112709

IUPAC3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzamide
SMILESNC(=O)c1cccc(CNC2=NCCCN2)c1
InChIInChI=1S/C12H16N4O/c13-11(17)10-4-1-3-9(7-10)8-16-12-14-5-2-6-15-12/h1,3-4,7H,2,5-6,8H2,(H2,13,17)(H2,14,15,16)
InChIKeyXUUJILNIYFHVOM-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.22
Rot. Bonds3

About 3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzamide

3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzamide (PubChem CID 119112709) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzamide.

Molecular Properties

Compound Name3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzamide
PubChem CID119112709
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzamide
SMILESNC(=O)c1cccc(CNC2=NCCCN2)c1
InChIInChI=1S/C12H16N4O/c13-11(17)10-4-1-3-9(7-10)8-16-12-14-5-2-6-15-12/h1,3-4,7H,2,5-6,8H2,(H2,13,17)(H2,14,15,16)
InChIKeyXUUJILNIYFHVOM-UHFFFAOYSA-N
XLogP0.22
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzamide;hydroiodide
CID 110918662
N-[(3-chlorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110913998
N-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 110914967
N-[(3-pyrazol-1-ylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 111425029
2-[2-methoxy-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenoxy]acetamide;hydroiodide
CID 119113056
1-[[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]methyl]pyrrolidin-2-one;hydroiodide
CID 110915322
ethyl 1-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]pyrazole-3-carboxylate;hydroiodide
CID 120655362
2,6-dimethyl-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenol
CID 110927318
3-[(carbamoylamino)methyl]benzamide
CID 166184789
2-ethoxy-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenol
CID 110935572
3-[(3,5-difluoroanilino)methyl]benzamide
CID 28584265
3-[(3,5-dichloroanilino)methyl]benzamide
CID 28576195

Frequently Asked Questions

What is the IUPAC name of 3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzamide?
The IUPAC name of 3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzamide (CID 119112709) is 3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzamide.
What is the SMILES notation for 3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzamide?
The canonical SMILES for 3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzamide is NC(=O)c1cccc(CNC2=NCCCN2)c1.
What is the InChIKey of 3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzamide?
The InChIKey is XUUJILNIYFHVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c13-11(17)10-4-1-3-9(7-10)8-16-12-14-5-2-6-15-12/h1,3-4,7H,2,5-6,8H2,(H2,13,17)(H2,14,15,16).
What are the key properties of 3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzamide?
3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzamide has a molecular weight of 232.29 g/mol, XLogP of 0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzamide is sourced from PubChem (CID 119112709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).