4-[2-[[4-[3-(dimethoxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol

C21H23N3O3 — CID 67045057

IUPAC4-[2-[[4-[3-(dimethoxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCOC(OC)c1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C21H23N3O3/c1-26-20(27-2)17-5-3-4-16(14-17)19-11-13-23-21(24-19)22-12-10-15-6-8-18(25)9-7-15/h3-9,11,13-14,20,25H,10,12H2,1-2H3,(H,22,23,24)
InChIKeyCOBZKBLBYWWDKL-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.80
Rot. Bonds8

About 4-[2-[[4-[3-(dimethoxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol

4-[2-[[4-[3-(dimethoxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 67045057) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[2-[[4-[3-(dimethoxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-[3-(dimethoxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol
PubChem CID67045057
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name4-[2-[[4-[3-(dimethoxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCOC(OC)c1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C21H23N3O3/c1-26-20(27-2)17-5-3-4-16(14-17)19-11-13-23-21(24-19)22-12-10-15-6-8-18(25)9-7-15/h3-9,11,13-14,20,25H,10,12H2,1-2H3,(H,22,23,24)
InChIKeyCOBZKBLBYWWDKL-UHFFFAOYSA-N
XLogP3.80
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[4-[3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603652
N'-[1-[3-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]ethyl]propane-1,3-diamine
CID 70882348
4-[2-[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603578
4-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 71655715
4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603654
N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-pyrrolidin-3-ylmethanesulfonamide
CID 58603587
4-[2-[[2-(propylamino)pyrimidin-4-yl]amino]ethyl]phenol
CID 80797099
3-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103516
N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide
CID 58603430
1-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pentan-2-one
CID 58103238
3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid
CID 68628144
2-chloro-4-[2-[[4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603674

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[3-(dimethoxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[4-[3-(dimethoxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol (CID 67045057) is 4-[2-[[4-[3-(dimethoxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[4-[3-(dimethoxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[4-[3-(dimethoxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol is COC(OC)c1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.
What is the InChIKey of 4-[2-[[4-[3-(dimethoxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is COBZKBLBYWWDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-26-20(27-2)17-5-3-4-16(14-17)19-11-13-23-21(24-19)22-12-10-15-6-8-18(25)9-7-15/h3-9,11,13-14,20,25H,10,12H2,1-2H3,(H,22,23,24).
What are the key properties of 4-[2-[[4-[3-(dimethoxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
4-[2-[[4-[3-(dimethoxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 365.43 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[3-(dimethoxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 67045057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).