3-[4-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-1-ol

C20H22N4O2 — CID 70187799

IUPAC3-[4-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-1-ol
SMILESCc1cccc(Nc2cc(Nc3ccc(OCCCO)cc3)ncn2)c1
InChIInChI=1S/C20H22N4O2/c1-15-4-2-5-17(12-15)24-20-13-19(21-14-22-20)23-16-6-8-18(9-7-16)26-11-3-10-25/h2,4-9,12-14,25H,3,10-11H2,1H3,(H2,21,22,23,24)
InChIKeyUUXJPPSJPVCDIN-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.03
Rot. Bonds8

About 3-[4-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-1-ol

3-[4-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-1-ol (PubChem CID 70187799) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[4-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-1-ol
PubChem CID70187799
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name3-[4-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-1-ol
SMILESCc1cccc(Nc2cc(Nc3ccc(OCCCO)cc3)ncn2)c1
InChIInChI=1S/C20H22N4O2/c1-15-4-2-5-17(12-15)24-20-13-19(21-14-22-20)23-16-6-8-18(9-7-16)26-11-3-10-25/h2,4-9,12-14,25H,3,10-11H2,1H3,(H2,21,22,23,24)
InChIKeyUUXJPPSJPVCDIN-UHFFFAOYSA-N
XLogP4.03
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-N-[4-[3-(dimethylamino)propoxy]phenyl]-4-N-(3-methylphenyl)pyrimidine-4,6-diamine
CID 67015129
N-[2-(4-methoxyphenoxy)ethyl]-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 109353678
6-N-(4-methoxyphenyl)-2-methyl-4-N-(3-methylphenyl)pyrimidine-4,6-diamine
CID 112877038
2-[4-[(6-chloropyrimidin-4-yl)amino]phenoxy]ethanol
CID 86753852
N-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 177005071
4-N-(3,5-dimethylphenyl)-6-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
CID 112865267
4-N-(2-bromophenyl)-6-N-(3-methylphenyl)pyrimidine-4,6-diamine
CID 112864909
6-hydrazinyl-N-(4-propoxyphenyl)pyrimidin-4-amine
CID 80907992
4-N-(3-methylphenyl)-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112863578
N-[3-[[6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112864949
2-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]ethanol
CID 53259803
6-N-[(3-methylphenyl)methyl]-4-N-phenylpyrimidine-4,6-diamine
CID 112859074

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-1-ol?
The IUPAC name of 3-[4-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-1-ol (CID 70187799) is 3-[4-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-1-ol?
The canonical SMILES for 3-[4-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-1-ol is Cc1cccc(Nc2cc(Nc3ccc(OCCCO)cc3)ncn2)c1.
What is the InChIKey of 3-[4-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-1-ol?
The InChIKey is UUXJPPSJPVCDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-15-4-2-5-17(12-15)24-20-13-19(21-14-22-20)23-16-6-8-18(9-7-16)26-11-3-10-25/h2,4-9,12-14,25H,3,10-11H2,1H3,(H2,21,22,23,24).
What are the key properties of 3-[4-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-1-ol?
3-[4-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-1-ol has a molecular weight of 350.42 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-1-ol is sourced from PubChem (CID 70187799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).