2-[[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]methyl]-4-methoxyphenol

C18H25N3O3 — CID 133401878

IUPAC2-[[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]methyl]-4-methoxyphenol
SMILESCOCc1cc(NCc2cc(OC)ccc2O)nc(C(C)(C)C)n1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)17-20-13(11-23-4)9-16(21-17)19-10-12-8-14(24-5)6-7-15(12)22/h6-9,22H,10-11H2,1-5H3,(H,19,20,21)
InChIKeyXQGBUQUIIVFOSQ-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.25
Rot. Bonds6

About 2-[[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]methyl]-4-methoxyphenol

2-[[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]methyl]-4-methoxyphenol (PubChem CID 133401878) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]methyl]-4-methoxyphenol
PubChem CID133401878
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-[[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]methyl]-4-methoxyphenol
SMILESCOCc1cc(NCc2cc(OC)ccc2O)nc(C(C)(C)C)n1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)17-20-13(11-23-4)9-16(21-17)19-10-12-8-14(24-5)6-7-15(12)22/h6-9,22H,10-11H2,1-5H3,(H,19,20,21)
InChIKeyXQGBUQUIIVFOSQ-UHFFFAOYSA-N
XLogP3.25
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-N-[(4-chloro-2-methoxyphenyl)methyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 133401633
2-tert-butyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 133405511
2-tert-butyl-6-(methoxymethyl)-N-[(4-methoxy-3-methylphenyl)methyl]pyrimidin-4-amine
CID 133401023
4-[[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]methyl]-1H-quinolin-2-one
CID 133402394
2-tert-butyl-N-[[4-(difluoromethyl)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 133474597
2-tert-butyl-N-(2,2-difluoroethyl)-6-(methoxymethyl)pyrimidin-4-amine
CID 133402707
2-tert-butyl-6-(methoxymethyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrimidin-4-amine
CID 133404924
2-tert-butyl-6-(methoxymethyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrimidin-4-amine
CID 133402371
2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-4-methoxyphenol
CID 28725691
2-tert-butyl-6-(methoxymethyl)-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]pyrimidin-4-amine
CID 133401193
2-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]-1-thiophen-3-ylethanol
CID 133402202
4-methoxy-2-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81368054

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]methyl]-4-methoxyphenol?
The IUPAC name of 2-[[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]methyl]-4-methoxyphenol (CID 133401878) is 2-[[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]methyl]-4-methoxyphenol.
What is the SMILES notation for 2-[[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]methyl]-4-methoxyphenol?
The canonical SMILES for 2-[[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]methyl]-4-methoxyphenol is COCc1cc(NCc2cc(OC)ccc2O)nc(C(C)(C)C)n1.
What is the InChIKey of 2-[[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]methyl]-4-methoxyphenol?
The InChIKey is XQGBUQUIIVFOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-18(2,3)17-20-13(11-23-4)9-16(21-17)19-10-12-8-14(24-5)6-7-15(12)22/h6-9,22H,10-11H2,1-5H3,(H,19,20,21).
What are the key properties of 2-[[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]methyl]-4-methoxyphenol?
2-[[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]methyl]-4-methoxyphenol has a molecular weight of 331.42 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]methyl]-4-methoxyphenol is sourced from PubChem (CID 133401878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).