6-(3,5-dimethylphenoxy)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine

C17H22N4O2 — CID 22540649

IUPAC6-(3,5-dimethylphenoxy)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine
SMILESCc1cc(C)cc(Oc2ncnc(NCC3CCCO3)c2N)c1
InChIInChI=1S/C17H22N4O2/c1-11-6-12(2)8-14(7-11)23-17-15(18)16(20-10-21-17)19-9-13-4-3-5-22-13/h6-8,10,13H,3-5,9,18H2,1-2H3,(H,19,20,21)
InChIKeyBQZOQTMUBKNROC-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.06
Rot. Bonds5

About 6-(3,5-dimethylphenoxy)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine

6-(3,5-dimethylphenoxy)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine (PubChem CID 22540649) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 6-(3,5-dimethylphenoxy)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(3,5-dimethylphenoxy)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine
PubChem CID22540649
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name6-(3,5-dimethylphenoxy)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine
SMILESCc1cc(C)cc(Oc2ncnc(NCC3CCCO3)c2N)c1
InChIInChI=1S/C17H22N4O2/c1-11-6-12(2)8-14(7-11)23-17-15(18)16(20-10-21-17)19-9-13-4-3-5-22-13/h6-8,10,13H,3-5,9,18H2,1-2H3,(H,19,20,21)
InChIKeyBQZOQTMUBKNROC-UHFFFAOYSA-N
XLogP3.06
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-N-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine
CID 22542939
6-N-(3-methoxypropyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine
CID 22542993
3-methyl-2-N-(oxolan-2-ylmethyl)pyridine-2,5-diamine
CID 62476856
5-ethyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 80772495
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine
CID 22543090
4-N,4-N-bis(2-methylpropyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine
CID 22542972
6-(4-methylpiperidin-1-yl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine
CID 22542968
6-chloro-5-methyl-N-(oxolan-2-ylmethyl)pyrimidin-4-amine
CID 63729583
2-tert-butyl-6-ethoxy-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine
CID 82458758
2-cyclopropyl-4-N-(oxolan-2-ylmethyl)-6-propoxypyrimidine-4,5-diamine
CID 82456275
6-methoxy-2-(oxolan-2-yl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine
CID 82457877
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine
CID 22540745

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylphenoxy)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(3,5-dimethylphenoxy)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine (CID 22540649) is 6-(3,5-dimethylphenoxy)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(3,5-dimethylphenoxy)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(3,5-dimethylphenoxy)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine is Cc1cc(C)cc(Oc2ncnc(NCC3CCCO3)c2N)c1.
What is the InChIKey of 6-(3,5-dimethylphenoxy)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine?
The InChIKey is BQZOQTMUBKNROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-11-6-12(2)8-14(7-11)23-17-15(18)16(20-10-21-17)19-9-13-4-3-5-22-13/h6-8,10,13H,3-5,9,18H2,1-2H3,(H,19,20,21).
What are the key properties of 6-(3,5-dimethylphenoxy)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine?
6-(3,5-dimethylphenoxy)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine has a molecular weight of 314.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylphenoxy)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 22540649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).