[2-(iodomethyl)-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]methanol

C15H18IN3O2 — CID 89323620

IUPAC[2-(iodomethyl)-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]methanol
SMILESCOc1ccc(CCNc2cc(CO)nc(CI)n2)cc1
InChIInChI=1S/C15H18IN3O2/c1-21-13-4-2-11(3-5-13)6-7-17-14-8-12(10-20)18-15(9-16)19-14/h2-5,8,20H,6-7,9-10H2,1H3,(H,17,18,19)
InChIKeyMPXDTDWZEMOTMJ-UHFFFAOYSA-N
MW399.23 g/mol
LogP2.57
Rot. Bonds7

About [2-(iodomethyl)-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]methanol

[2-(iodomethyl)-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]methanol (PubChem CID 89323620) has the molecular formula C15H18IN3O2 and a molecular weight of 399.23 g/mol. Its IUPAC name is [2-(iodomethyl)-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]methanol.

Molecular Properties

Compound Name[2-(iodomethyl)-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]methanol
PubChem CID89323620
Molecular FormulaC15H18IN3O2
Molecular Weight399.23 g/mol
Exact Mass399.04
IUPAC Name[2-(iodomethyl)-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]methanol
SMILESCOc1ccc(CCNc2cc(CO)nc(CI)n2)cc1
InChIInChI=1S/C15H18IN3O2/c1-21-13-4-2-11(3-5-13)6-7-17-14-8-12(10-20)18-15(9-16)19-14/h2-5,8,20H,6-7,9-10H2,1H3,(H,17,18,19)
InChIKeyMPXDTDWZEMOTMJ-UHFFFAOYSA-N
XLogP2.57
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 65416274
[4-[2-[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]amino]ethyl]phenyl]methanol
CID 133434753
4-N-[2-(4-methoxyphenyl)ethyl]-2-propylpyrimidine-4,6-diamine
CID 80940431
4-N-[2-(4-fluorophenyl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874009
2-chloro-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidin-4-amine
CID 62476087
6-(2-aminoethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 56715548
4-N-(4-methoxyphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874321
6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860204
N-[2-(4-methoxyphenyl)ethyl]-4-methylpyridin-2-amine
CID 59643127
5-fluoro-N-[2-(4-methoxyphenyl)ethyl]pyridin-2-amine
CID 61311581
2-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyridine-4-carbonitrile
CID 83074583
6-[2-(4-methoxyphenyl)ethylamino]pyridazine-3-carboxylic acid
CID 60791797

Frequently Asked Questions

What is the IUPAC name of [2-(iodomethyl)-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]methanol?
The IUPAC name of [2-(iodomethyl)-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]methanol (CID 89323620) is [2-(iodomethyl)-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]methanol.
What is the SMILES notation for [2-(iodomethyl)-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]methanol?
The canonical SMILES for [2-(iodomethyl)-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]methanol is COc1ccc(CCNc2cc(CO)nc(CI)n2)cc1.
What is the InChIKey of [2-(iodomethyl)-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]methanol?
The InChIKey is MPXDTDWZEMOTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18IN3O2/c1-21-13-4-2-11(3-5-13)6-7-17-14-8-12(10-20)18-15(9-16)19-14/h2-5,8,20H,6-7,9-10H2,1H3,(H,17,18,19).
What are the key properties of [2-(iodomethyl)-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]methanol?
[2-(iodomethyl)-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]methanol has a molecular weight of 399.23 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(iodomethyl)-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]methanol is sourced from PubChem (CID 89323620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).