N-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclobutanecarboxamide;hydroiodide

C16H23IN4O — CID 110914967

IUPACN-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESI.O=C(Nc1cccc(CNC2=NCCCN2)c1)C1CCC1
InChIInChI=1S/C16H22N4O.HI/c21-15(13-5-2-6-13)20-14-7-1-4-12(10-14)11-19-16-17-8-3-9-18-16;/h1,4,7,10,13H,2-3,5-6,8-9,11H2,(H,20,21)(H2,17,18,19);1H
InChIKeyYDASJZCXNLWBAT-UHFFFAOYSA-N
MW414.29 g/mol
LogP2.48
Rot. Bonds4

About N-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclobutanecarboxamide;hydroiodide

N-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclobutanecarboxamide;hydroiodide (PubChem CID 110914967) has the molecular formula C16H23IN4O and a molecular weight of 414.29 g/mol. Its IUPAC name is N-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclobutanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclobutanecarboxamide;hydroiodide
PubChem CID110914967
Molecular FormulaC16H23IN4O
Molecular Weight414.29 g/mol
Exact Mass414.09
IUPAC NameN-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESI.O=C(Nc1cccc(CNC2=NCCCN2)c1)C1CCC1
InChIInChI=1S/C16H22N4O.HI/c21-15(13-5-2-6-13)20-14-7-1-4-12(10-14)11-19-16-17-8-3-9-18-16;/h1,4,7,10,13H,2-3,5-6,8-9,11H2,(H,20,21)(H2,17,18,19);1H
InChIKeyYDASJZCXNLWBAT-UHFFFAOYSA-N
XLogP2.48
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclopentanecarboxamide
CID 110916589
3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzamide
CID 119112709
3-morpholin-4-yl-N-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]propanamide;hydroiodide
CID 119112776
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 119299314
N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]piperidine-3-carboxamide
CID 119282363
N-[3-(chloromethyl)phenyl]cyclobutanecarboxamide
CID 114293317
N-[3-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 133335548
1-[[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]methyl]pyrrolidin-2-one;hydroiodide
CID 110915322
N-[3-[[(1-aminocyclopropanecarbonyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 119710727
N-[(3-pyrazol-1-ylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 111425029
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119299320
N-[3-[[(2-morpholin-3-ylcyclopentyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 120914967

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclobutanecarboxamide;hydroiodide (CID 110914967) is N-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclobutanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclobutanecarboxamide;hydroiodide is I.O=C(Nc1cccc(CNC2=NCCCN2)c1)C1CCC1.
What is the InChIKey of N-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The InChIKey is YDASJZCXNLWBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O.HI/c21-15(13-5-2-6-13)20-14-7-1-4-12(10-14)11-19-16-17-8-3-9-18-16;/h1,4,7,10,13H,2-3,5-6,8-9,11H2,(H,20,21)(H2,17,18,19);1H.
What are the key properties of N-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
N-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclobutanecarboxamide;hydroiodide has a molecular weight of 414.29 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclobutanecarboxamide;hydroiodide is sourced from PubChem (CID 110914967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).