5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(4-methoxyphenyl)methanamine

C20H23IN4O2 — CID 138683371

IUPAC5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(4-methoxyphenyl)methanamine
SMILESCOc1ccc(CN)cc1.COc1ccc(CNc2ncc(I)cn2)cc1
InChIInChI=1S/C12H12IN3O.C8H11NO/c1-17-11-4-2-9(3-5-11)6-14-12-15-7-10(13)8-16-12;1-10-8-4-2-7(6-9)3-5-8/h2-5,7-8H,6H2,1H3,(H,14,15,16);2-5H,6,9H2,1H3
InChIKeyYWZDWLOAXZUDHC-UHFFFAOYSA-N
MW478.33 g/mol
LogP3.86
Rot. Bonds6

About 5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(4-methoxyphenyl)methanamine

5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(4-methoxyphenyl)methanamine (PubChem CID 138683371) has the molecular formula C20H23IN4O2 and a molecular weight of 478.33 g/mol. Its IUPAC name is 5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(4-methoxyphenyl)methanamine.

Molecular Properties

Compound Name5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(4-methoxyphenyl)methanamine
PubChem CID138683371
Molecular FormulaC20H23IN4O2
Molecular Weight478.33 g/mol
Exact Mass478.09
IUPAC Name5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(4-methoxyphenyl)methanamine
SMILESCOc1ccc(CN)cc1.COc1ccc(CNc2ncc(I)cn2)cc1
InChIInChI=1S/C12H12IN3O.C8H11NO/c1-17-11-4-2-9(3-5-11)6-14-12-15-7-10(13)8-16-12;1-10-8-4-2-7(6-9)3-5-8/h2-5,7-8H,6H2,1H3,(H,14,15,16);2-5H,6,9H2,1H3
InChIKeyYWZDWLOAXZUDHC-UHFFFAOYSA-N
XLogP3.86
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.33
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 115620538
N-[[3-(aminomethyl)phenyl]methyl]-5-iodopyrimidin-2-amine
CID 116648248
N-[[4-(2-aminoethyl)phenyl]methyl]-5-iodopyrimidin-2-amine
CID 116648562
N-[(4-methoxyphenyl)methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine
CID 58339649
5-chloro-N-[(4-methoxyphenyl)methyl]-4-methylpyrimidin-2-amine
CID 90902051
N-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 53217154
5-chloro-2-hydrazinyl-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 80932410
5-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 114600577
N-[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]hydroxylamine
CID 134108535
2-[(4-methoxyphenyl)methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109256082
N-(4-acetamidophenyl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
CID 109258158
2-hydrazinyl-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 18520488

Frequently Asked Questions

What is the IUPAC name of 5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(4-methoxyphenyl)methanamine?
The IUPAC name of 5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(4-methoxyphenyl)methanamine (CID 138683371) is 5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(4-methoxyphenyl)methanamine.
What is the SMILES notation for 5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(4-methoxyphenyl)methanamine?
The canonical SMILES for 5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(4-methoxyphenyl)methanamine is COc1ccc(CN)cc1.COc1ccc(CNc2ncc(I)cn2)cc1.
What is the InChIKey of 5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(4-methoxyphenyl)methanamine?
The InChIKey is YWZDWLOAXZUDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O.C8H11NO/c1-17-11-4-2-9(3-5-11)6-14-12-15-7-10(13)8-16-12;1-10-8-4-2-7(6-9)3-5-8/h2-5,7-8H,6H2,1H3,(H,14,15,16);2-5H,6,9H2,1H3.
What are the key properties of 5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(4-methoxyphenyl)methanamine?
5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(4-methoxyphenyl)methanamine has a molecular weight of 478.33 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(4-methoxyphenyl)methanamine is sourced from PubChem (CID 138683371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).