6-N-(4-iodophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5,6-triamine

C17H23IN6 — CID 19148960

IUPAC6-N-(4-iodophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5,6-triamine
SMILESCN1CCC(N(C)c2ncnc(Nc3ccc(I)cc3)c2N)CC1
InChIInChI=1S/C17H23IN6/c1-23-9-7-14(8-10-23)24(2)17-15(19)16(20-11-21-17)22-13-5-3-12(18)4-6-13/h3-6,11,14H,7-10,19H2,1-2H3,(H,20,21,22)
InChIKeyBOMPOXSIUOCXSU-UHFFFAOYSA-N
MW438.32 g/mol
LogP2.94
Rot. Bonds4

About 6-N-(4-iodophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5,6-triamine

6-N-(4-iodophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5,6-triamine (PubChem CID 19148960) has the molecular formula C17H23IN6 and a molecular weight of 438.32 g/mol. Its IUPAC name is 6-N-(4-iodophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(4-iodophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5,6-triamine
PubChem CID19148960
Molecular FormulaC17H23IN6
Molecular Weight438.32 g/mol
Exact Mass438.10
IUPAC Name6-N-(4-iodophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5,6-triamine
SMILESCN1CCC(N(C)c2ncnc(Nc3ccc(I)cc3)c2N)CC1
InChIInChI=1S/C17H23IN6/c1-23-9-7-14(8-10-23)24(2)17-15(19)16(20-11-21-17)22-13-5-3-12(18)4-6-13/h3-6,11,14H,7-10,19H2,1-2H3,(H,20,21,22)
InChIKeyBOMPOXSIUOCXSU-UHFFFAOYSA-N
XLogP2.94
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 52.94
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

4-N-methyl-4-N-(1-methylpiperidin-4-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19153784
6-N-(3-chloro-4-methylphenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5,6-triamine
CID 22546729
1-[3-[[5-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547538
4-N-methyl-6-N-(4-methylpiperazin-1-yl)-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5,6-triamine
CID 19144124
6-N-(2-methoxyphenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5,6-triamine
CID 19148204
4-N-methyl-6-N-[(4-methylphenyl)methyl]-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5,6-triamine
CID 19150322
6-hydrazinyl-N,5-dimethyl-N-(1-methylpiperidin-4-yl)pyrimidin-4-amine
CID 80927908
N-[4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538130
6-N-[(2-chlorophenyl)methyl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5,6-triamine
CID 19154041
N'-[5-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 19151861
4-N-methyl-4-N-(1-methylpiperidin-4-yl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,5,6-triamine
CID 22542886
5-bromo-4-N,6-N-dimethyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 114071900

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-iodophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(4-iodophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5,6-triamine (CID 19148960) is 6-N-(4-iodophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(4-iodophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(4-iodophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5,6-triamine is CN1CCC(N(C)c2ncnc(Nc3ccc(I)cc3)c2N)CC1.
What is the InChIKey of 6-N-(4-iodophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5,6-triamine?
The InChIKey is BOMPOXSIUOCXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23IN6/c1-23-9-7-14(8-10-23)24(2)17-15(19)16(20-11-21-17)22-13-5-3-12(18)4-6-13/h3-6,11,14H,7-10,19H2,1-2H3,(H,20,21,22).
What are the key properties of 6-N-(4-iodophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5,6-triamine?
6-N-(4-iodophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5,6-triamine has a molecular weight of 438.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-iodophenyl)-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19148960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).