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

C16H23IN4O — CID 110915322

IUPAC1-[[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]methyl]pyrrolidin-2-one;hydroiodide
SMILESI.O=C1CCCN1Cc1cccc(CNC2=NCCCN2)c1
InChIInChI=1S/C16H22N4O.HI/c21-15-6-2-9-20(15)12-14-5-1-4-13(10-14)11-19-16-17-7-3-8-18-16;/h1,4-5,10H,2-3,6-9,11-12H2,(H2,17,18,19);1H
InChIKeyWTURNBJBFGHGOR-UHFFFAOYSA-N
MW414.29 g/mol
LogP1.87
Rot. Bonds4

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

1-[[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]methyl]pyrrolidin-2-one;hydroiodide (PubChem CID 110915322) has the molecular formula C16H23IN4O and a molecular weight of 414.29 g/mol. Its IUPAC name is 1-[[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]methyl]pyrrolidin-2-one;hydroiodide.

Molecular Properties

Compound Name1-[[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]methyl]pyrrolidin-2-one;hydroiodide
PubChem CID110915322
Molecular FormulaC16H23IN4O
Molecular Weight414.29 g/mol
Exact Mass414.09
IUPAC Name1-[[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]methyl]pyrrolidin-2-one;hydroiodide
SMILESI.O=C1CCCN1Cc1cccc(CNC2=NCCCN2)c1
InChIInChI=1S/C16H22N4O.HI/c21-15-6-2-9-20(15)12-14-5-1-4-13(10-14)11-19-16-17-7-3-8-18-16;/h1,4-5,10H,2-3,6-9,11-12H2,(H2,17,18,19);1H
InChIKeyWTURNBJBFGHGOR-UHFFFAOYSA-N
XLogP1.87
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110917931
1-[4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]pyrrolidin-2-one
CID 110914080
1-[[3-(bromomethyl)phenyl]methyl]pyrrolidin-2-one
CID 164596581
3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzamide
CID 119112709
1-[[3-[[(5-phenyl-1,2,4-oxadiazol-3-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one
CID 133481959
3-morpholin-4-yl-N-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]propanamide;hydroiodide
CID 119112776
N-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclopentanecarboxamide
CID 110916589
4,6-dimethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]pyridine-3-carbonitrile
CID 60502637
1-[[3-(diethylaminomethyl)phenyl]methyl]pyrrolidin-2-one
CID 70502811
1-[(3-bromophenyl)methyl]pyrrolidin-2-one
CID 61414137
N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]morpholine-3-carboxamide
CID 119717013
1-[(3-methylphenyl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 38387385

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]methyl]pyrrolidin-2-one;hydroiodide?
The IUPAC name of 1-[[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]methyl]pyrrolidin-2-one;hydroiodide (CID 110915322) is 1-[[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]methyl]pyrrolidin-2-one;hydroiodide.
What is the SMILES notation for 1-[[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]methyl]pyrrolidin-2-one;hydroiodide?
The canonical SMILES for 1-[[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]methyl]pyrrolidin-2-one;hydroiodide is I.O=C1CCCN1Cc1cccc(CNC2=NCCCN2)c1.
What is the InChIKey of 1-[[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]methyl]pyrrolidin-2-one;hydroiodide?
The InChIKey is WTURNBJBFGHGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O.HI/c21-15-6-2-9-20(15)12-14-5-1-4-13(10-14)11-19-16-17-7-3-8-18-16;/h1,4-5,10H,2-3,6-9,11-12H2,(H2,17,18,19);1H.
What are the key properties of 1-[[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]methyl]pyrrolidin-2-one;hydroiodide?
1-[[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]methyl]pyrrolidin-2-one;hydroiodide has a molecular weight of 414.29 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]methyl]pyrrolidin-2-one;hydroiodide is sourced from PubChem (CID 110915322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).