N-[(2-chloro-4-iodophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

C11H14ClI2N3 — CID 120655374

IUPACN-[(2-chloro-4-iodophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESClc1cc(I)ccc1CNC1=NCCCN1.I
InChIInChI=1S/C11H13ClIN3.HI/c12-10-6-9(13)3-2-8(10)7-16-11-14-4-1-5-15-11;/h2-3,6H,1,4-5,7H2,(H2,14,15,16);1H
InChIKeyPAGRDLUPFCBYCZ-UHFFFAOYSA-N
MW477.52 g/mol
LogP3.00
Rot. Bonds2

About N-[(2-chloro-4-iodophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

N-[(2-chloro-4-iodophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (PubChem CID 120655374) has the molecular formula C11H14ClI2N3 and a molecular weight of 477.52 g/mol. Its IUPAC name is N-[(2-chloro-4-iodophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[(2-chloro-4-iodophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
PubChem CID120655374
Molecular FormulaC11H14ClI2N3
Molecular Weight477.52 g/mol
Exact Mass476.90
IUPAC NameN-[(2-chloro-4-iodophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESClc1cc(I)ccc1CNC1=NCCCN1.I
InChIInChI=1S/C11H13ClIN3.HI/c12-10-6-9(13)3-2-8(10)7-16-11-14-4-1-5-15-11;/h2-3,6H,1,4-5,7H2,(H2,14,15,16);1H
InChIKeyPAGRDLUPFCBYCZ-UHFFFAOYSA-N
XLogP3.00
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2-chloro-4-iodophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide 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

N-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 119112950
N-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112951
N-[(3-chlorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110913998
N-[3-(2,4-dichlorophenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111549402
N-[[2-(4-chlorophenyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110928080
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110913867
N-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110914310
N-[(2,5-dimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 119112672
N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 119148482
N-[(2,5-dimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112673
N,N-dimethyl-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]quinolin-2-amine
CID 111478646
N-[[2-(phenylmethoxymethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110915521

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-iodophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The IUPAC name of N-[(2-chloro-4-iodophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (CID 120655374) is N-[(2-chloro-4-iodophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.
What is the SMILES notation for N-[(2-chloro-4-iodophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The canonical SMILES for N-[(2-chloro-4-iodophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is Clc1cc(I)ccc1CNC1=NCCCN1.I.
What is the InChIKey of N-[(2-chloro-4-iodophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The InChIKey is PAGRDLUPFCBYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClIN3.HI/c12-10-6-9(13)3-2-8(10)7-16-11-14-4-1-5-15-11;/h2-3,6H,1,4-5,7H2,(H2,14,15,16);1H.
What are the key properties of N-[(2-chloro-4-iodophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
N-[(2-chloro-4-iodophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide has a molecular weight of 477.52 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-iodophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is sourced from PubChem (CID 120655374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).