2,6-bis(2-methyl-1,4-oxazepan-4-yl)pyrimidine-4-carboxamide

C17H27N5O3 — CID 138022631

IUPAC2,6-bis(2-methyl-1,4-oxazepan-4-yl)pyrimidine-4-carboxamide
SMILESCC1CN(c2cc(C(N)=O)nc(N3CCCOC(C)C3)n2)CCCO1
InChIInChI=1S/C17H27N5O3/c1-12-10-21(5-3-7-24-12)15-9-14(16(18)23)19-17(20-15)22-6-4-8-25-13(2)11-22/h9,12-13H,3-8,10-11H2,1-2H3,(H2,18,23)
InChIKeyJUKBNPCAPQNAJA-UHFFFAOYSA-N
MW349.44 g/mol
LogP0.81
Rot. Bonds3

About 2,6-bis(2-methyl-1,4-oxazepan-4-yl)pyrimidine-4-carboxamide

2,6-bis(2-methyl-1,4-oxazepan-4-yl)pyrimidine-4-carboxamide (PubChem CID 138022631) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 2,6-bis(2-methyl-1,4-oxazepan-4-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2,6-bis(2-methyl-1,4-oxazepan-4-yl)pyrimidine-4-carboxamide
PubChem CID138022631
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name2,6-bis(2-methyl-1,4-oxazepan-4-yl)pyrimidine-4-carboxamide
SMILESCC1CN(c2cc(C(N)=O)nc(N3CCCOC(C)C3)n2)CCCO1
InChIInChI=1S/C17H27N5O3/c1-12-10-21(5-3-7-24-12)15-9-14(16(18)23)19-17(20-15)22-6-4-8-25-13(2)11-22/h9,12-13H,3-8,10-11H2,1-2H3,(H2,18,23)
InChIKeyJUKBNPCAPQNAJA-UHFFFAOYSA-N
XLogP0.81
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2-methyl-1,4-oxazepan-4-yl)pyrimidine-4-carboxamide?
The IUPAC name of 2,6-bis(2-methyl-1,4-oxazepan-4-yl)pyrimidine-4-carboxamide (CID 138022631) is 2,6-bis(2-methyl-1,4-oxazepan-4-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2,6-bis(2-methyl-1,4-oxazepan-4-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 2,6-bis(2-methyl-1,4-oxazepan-4-yl)pyrimidine-4-carboxamide is CC1CN(c2cc(C(N)=O)nc(N3CCCOC(C)C3)n2)CCCO1.
What is the InChIKey of 2,6-bis(2-methyl-1,4-oxazepan-4-yl)pyrimidine-4-carboxamide?
The InChIKey is JUKBNPCAPQNAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-12-10-21(5-3-7-24-12)15-9-14(16(18)23)19-17(20-15)22-6-4-8-25-13(2)11-22/h9,12-13H,3-8,10-11H2,1-2H3,(H2,18,23).
What are the key properties of 2,6-bis(2-methyl-1,4-oxazepan-4-yl)pyrimidine-4-carboxamide?
2,6-bis(2-methyl-1,4-oxazepan-4-yl)pyrimidine-4-carboxamide has a molecular weight of 349.44 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2-methyl-1,4-oxazepan-4-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 138022631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).