1-[5-(3-methylphenoxy)pyrimidin-2-yl]-1,4-diazepane

C16H20N4O — CID 117224594

IUPAC1-[5-(3-methylphenoxy)pyrimidin-2-yl]-1,4-diazepane
SMILESCc1cccc(Oc2cnc(N3CCCNCC3)nc2)c1
InChIInChI=1S/C16H20N4O/c1-13-4-2-5-14(10-13)21-15-11-18-16(19-12-15)20-8-3-6-17-7-9-20/h2,4-5,10-12,17H,3,6-9H2,1H3
InChIKeyIFOFVGPKVHIZML-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.38
Rot. Bonds3

About 1-[5-(3-methylphenoxy)pyrimidin-2-yl]-1,4-diazepane

1-[5-(3-methylphenoxy)pyrimidin-2-yl]-1,4-diazepane (PubChem CID 117224594) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-[5-(3-methylphenoxy)pyrimidin-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-(3-methylphenoxy)pyrimidin-2-yl]-1,4-diazepane
PubChem CID117224594
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name1-[5-(3-methylphenoxy)pyrimidin-2-yl]-1,4-diazepane
SMILESCc1cccc(Oc2cnc(N3CCCNCC3)nc2)c1
InChIInChI=1S/C16H20N4O/c1-13-4-2-5-14(10-13)21-15-11-18-16(19-12-15)20-8-3-6-17-7-9-20/h2,4-5,10-12,17H,3,6-9H2,1H3
InChIKeyIFOFVGPKVHIZML-UHFFFAOYSA-N
XLogP2.38
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]oxyphenol
CID 117224602
1-[5-[(2,6-dichlorophenyl)methoxy]pyrimidin-2-yl]-1,4-diazepane
CID 175982328
5-(3-methylphenoxy)-2-piperidin-3-ylpyrimidine
CID 117231457
3-[5-(3-methylphenoxy)pyrimidin-2-yl]azepane
CID 117231462
1-[4-(3-methylphenoxy)phenyl]sulfonyl-1,4-diazepane
CID 119963151
5-(2-chlorophenoxy)-2-piperazin-1-ylpyrimidine
CID 117224579
1-(5-methoxy-2-pyridinyl)-1,4-diazepane
CID 83848456
5-methyl-2-piperazin-1-ylpyrimidine;2-methylpropane
CID 145233053
2-(1,4-diazepan-1-yl)-6-phenylthieno[2,3-d]pyrimidine
CID 66803857
1-[5-(2,3-dichlorophenyl)pyrimidin-2-yl]-1,4-diazepane
CID 141432836
1-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepane
CID 103279650
(2R)-1-(1,4-diazepan-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 95067056

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methylphenoxy)pyrimidin-2-yl]-1,4-diazepane?
The IUPAC name of 1-[5-(3-methylphenoxy)pyrimidin-2-yl]-1,4-diazepane (CID 117224594) is 1-[5-(3-methylphenoxy)pyrimidin-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-[5-(3-methylphenoxy)pyrimidin-2-yl]-1,4-diazepane?
The canonical SMILES for 1-[5-(3-methylphenoxy)pyrimidin-2-yl]-1,4-diazepane is Cc1cccc(Oc2cnc(N3CCCNCC3)nc2)c1.
What is the InChIKey of 1-[5-(3-methylphenoxy)pyrimidin-2-yl]-1,4-diazepane?
The InChIKey is IFOFVGPKVHIZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-13-4-2-5-14(10-13)21-15-11-18-16(19-12-15)20-8-3-6-17-7-9-20/h2,4-5,10-12,17H,3,6-9H2,1H3.
What are the key properties of 1-[5-(3-methylphenoxy)pyrimidin-2-yl]-1,4-diazepane?
1-[5-(3-methylphenoxy)pyrimidin-2-yl]-1,4-diazepane has a molecular weight of 284.36 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methylphenoxy)pyrimidin-2-yl]-1,4-diazepane is sourced from PubChem (CID 117224594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).