5-iodo-4-[(4-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine

C17H21IN4O2 — CID 66973750

IUPAC5-iodo-4-[(4-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine
SMILESCOc1ccc(COc2nc(N3CCN(C)CC3)ncc2I)cc1
InChIInChI=1S/C17H21IN4O2/c1-21-7-9-22(10-8-21)17-19-11-15(18)16(20-17)24-12-13-3-5-14(23-2)6-4-13/h3-6,11H,7-10,12H2,1-2H3
InChIKeyWTHORNFWMVPXRJ-UHFFFAOYSA-N
MW440.29 g/mol
LogP2.42
Rot. Bonds5

About 5-iodo-4-[(4-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine

5-iodo-4-[(4-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine (PubChem CID 66973750) has the molecular formula C17H21IN4O2 and a molecular weight of 440.29 g/mol. Its IUPAC name is 5-iodo-4-[(4-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name5-iodo-4-[(4-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine
PubChem CID66973750
Molecular FormulaC17H21IN4O2
Molecular Weight440.29 g/mol
Exact Mass440.07
IUPAC Name5-iodo-4-[(4-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine
SMILESCOc1ccc(COc2nc(N3CCN(C)CC3)ncc2I)cc1
InChIInChI=1S/C17H21IN4O2/c1-21-7-9-22(10-8-21)17-19-11-15(18)16(20-17)24-12-13-3-5-14(23-2)6-4-13/h3-6,11H,7-10,12H2,1-2H3
InChIKeyWTHORNFWMVPXRJ-UHFFFAOYSA-N
XLogP2.42
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-[(4-methoxyphenyl)methoxy]pyrimidine
CID 66317781
4-[2-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]ethyl]benzoic acid
CID 123174913
4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515051
[3-methyl-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]methanamine
CID 123695044
5-chloro-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 75424158
4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride
CID 118515256
5-bromo-2-iodo-3-[(4-methoxyphenyl)methoxy]pyrazine
CID 134183192
4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515070
4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-iodobenzamide
CID 163697060
3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
CID 118515033
4-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine
CID 1350768
2-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxyphenyl)pyrimidin-4-amine
CID 112888173

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[(4-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine?
The IUPAC name of 5-iodo-4-[(4-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine (CID 66973750) is 5-iodo-4-[(4-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 5-iodo-4-[(4-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 5-iodo-4-[(4-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine is COc1ccc(COc2nc(N3CCN(C)CC3)ncc2I)cc1.
What is the InChIKey of 5-iodo-4-[(4-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine?
The InChIKey is WTHORNFWMVPXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21IN4O2/c1-21-7-9-22(10-8-21)17-19-11-15(18)16(20-17)24-12-13-3-5-14(23-2)6-4-13/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of 5-iodo-4-[(4-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine?
5-iodo-4-[(4-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine has a molecular weight of 440.29 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[(4-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 66973750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).