3-bromo-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzamide

C14H19BrN4O — CID 110927834

IUPAC3-bromo-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzamide
SMILESO=C(NCCCNC1=NCCCN1)c1cccc(Br)c1
InChIInChI=1S/C14H19BrN4O/c15-12-5-1-4-11(10-12)13(20)16-6-2-7-17-14-18-8-3-9-19-14/h1,4-5,10H,2-3,6-9H2,(H,16,20)(H2,17,18,19)
InChIKeyNTOFYVXACCYBGC-UHFFFAOYSA-N
MW339.24 g/mol
LogP1.51
Rot. Bonds5

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

3-bromo-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzamide (PubChem CID 110927834) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is 3-bromo-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzamide
PubChem CID110927834
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC Name3-bromo-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzamide
SMILESO=C(NCCCNC1=NCCCN1)c1cccc(Br)c1
InChIInChI=1S/C14H19BrN4O/c15-12-5-1-4-11(10-12)13(20)16-6-2-7-17-14-18-8-3-9-19-14/h1,4-5,10H,2-3,6-9H2,(H,16,20)(H2,17,18,19)
InChIKeyNTOFYVXACCYBGC-UHFFFAOYSA-N
XLogP1.51
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-propylbenzamide
CID 3118655
3-bromo-N-(3-(tert-butylamino)propyl)benzamide
CID 78673861
3-bromo-N-(4-phenylbutyl)benzamide
CID 2057509
3-bromo-N-(3-phenylpropyl)benzamide
CID 2169887
Benzamide, 3-bromo-N-allyl-
CID 2054582
3-bromo-N-isopropylbenzamide
CID 669311
N-(2-aminoethyl)-3-bromobenzamide
CID 10705366
N-[3-(benzylmethylamino)propyl]-3-bromobenzamide
CID 41306385
2-[3-(3,5-Dibromo-benzylamino)-propylamino]-1,5,6,7-tetrahydro-cyclopentapyrimidin-4-one
CID 135895157
3-bromo-N-phenethylbenzamide
CID 787883
3-bromo-N-pentan-3-ylbenzamide
CID 884947
6-[3-(3-Bromo-benzoyl)-ureido]-hexanoic acid hydroxyamide
CID 46890584

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzamide?
The IUPAC name of 3-bromo-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzamide (CID 110927834) is 3-bromo-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzamide?
The canonical SMILES for 3-bromo-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzamide is O=C(NCCCNC1=NCCCN1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzamide?
The InChIKey is NTOFYVXACCYBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O/c15-12-5-1-4-11(10-12)13(20)16-6-2-7-17-14-18-8-3-9-19-14/h1,4-5,10H,2-3,6-9H2,(H,16,20)(H2,17,18,19).
What are the key properties of 3-bromo-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzamide?
3-bromo-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzamide has a molecular weight of 339.24 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzamide is sourced from PubChem (CID 110927834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).