5-[5-[[amino-(2H-azet-1-ylamino)amino]methyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine

C18H26N8O2 — CID 141260853

IUPAC5-[5-[[amino-(2H-azet-1-ylamino)amino]methyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1CN(N)NN1C=CC1
InChIInChI=1S/C18H26N8O2/c1-11(2)13-8-14(27-3)12(10-26(21)24-25-5-4-6-25)7-15(13)28-16-9-22-18(20)23-17(16)19/h4-5,7-9,11,24H,6,10,21H2,1-3H3,(H4,19,20,22,23)
InChIKeyHIIUKSKOOKCVPG-UHFFFAOYSA-N
MW386.46 g/mol
LogP1.49
Rot. Bonds8

About 5-[5-[[amino-(2H-azet-1-ylamino)amino]methyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine

5-[5-[[amino-(2H-azet-1-ylamino)amino]methyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine (PubChem CID 141260853) has the molecular formula C18H26N8O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 5-[5-[[amino-(2H-azet-1-ylamino)amino]methyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[5-[[amino-(2H-azet-1-ylamino)amino]methyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine
PubChem CID141260853
Molecular FormulaC18H26N8O2
Molecular Weight386.46 g/mol
Exact Mass386.22
IUPAC Name5-[5-[[amino-(2H-azet-1-ylamino)amino]methyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1CN(N)NN1C=CC1
InChIInChI=1S/C18H26N8O2/c1-11(2)13-8-14(27-3)12(10-26(21)24-25-5-4-6-25)7-15(13)28-16-9-22-18(20)23-17(16)19/h4-5,7-9,11,24H,6,10,21H2,1-3H3,(H4,19,20,22,23)
InChIKeyHIIUKSKOOKCVPG-UHFFFAOYSA-N
XLogP1.49
TPSA140.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[amino-(2H-azet-1-ylamino)amino]methyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine?
The IUPAC name of 5-[5-[[amino-(2H-azet-1-ylamino)amino]methyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine (CID 141260853) is 5-[5-[[amino-(2H-azet-1-ylamino)amino]methyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[5-[[amino-(2H-azet-1-ylamino)amino]methyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[5-[[amino-(2H-azet-1-ylamino)amino]methyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine is COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1CN(N)NN1C=CC1.
What is the InChIKey of 5-[5-[[amino-(2H-azet-1-ylamino)amino]methyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine?
The InChIKey is HIIUKSKOOKCVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N8O2/c1-11(2)13-8-14(27-3)12(10-26(21)24-25-5-4-6-25)7-15(13)28-16-9-22-18(20)23-17(16)19/h4-5,7-9,11,24H,6,10,21H2,1-3H3,(H4,19,20,22,23).
What are the key properties of 5-[5-[[amino-(2H-azet-1-ylamino)amino]methyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine?
5-[5-[[amino-(2H-azet-1-ylamino)amino]methyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine has a molecular weight of 386.46 g/mol, XLogP of 1.49, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[amino-(2H-azet-1-ylamino)amino]methyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 141260853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).