azepan-1-yl-[4-[2-(methylamino)pyrimidine-5-carbonyl]morpholin-2-yl]methanone

C17H25N5O3 — CID 110246370

IUPACazepan-1-yl-[4-[2-(methylamino)pyrimidine-5-carbonyl]morpholin-2-yl]methanone
SMILESCNc1ncc(C(=O)N2CCOC(C(=O)N3CCCCCC3)C2)cn1
InChIInChI=1S/C17H25N5O3/c1-18-17-19-10-13(11-20-17)15(23)22-8-9-25-14(12-22)16(24)21-6-4-2-3-5-7-21/h10-11,14H,2-9,12H2,1H3,(H,18,19,20)
InChIKeyMWYPGCWWSOGKQH-UHFFFAOYSA-N
MW347.42 g/mol
LogP0.76
Rot. Bonds3

About azepan-1-yl-[4-[2-(methylamino)pyrimidine-5-carbonyl]morpholin-2-yl]methanone

azepan-1-yl-[4-[2-(methylamino)pyrimidine-5-carbonyl]morpholin-2-yl]methanone (PubChem CID 110246370) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is azepan-1-yl-[4-[2-(methylamino)pyrimidine-5-carbonyl]morpholin-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-[2-(methylamino)pyrimidine-5-carbonyl]morpholin-2-yl]methanone
PubChem CID110246370
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Nameazepan-1-yl-[4-[2-(methylamino)pyrimidine-5-carbonyl]morpholin-2-yl]methanone
SMILESCNc1ncc(C(=O)N2CCOC(C(=O)N3CCCCCC3)C2)cn1
InChIInChI=1S/C17H25N5O3/c1-18-17-19-10-13(11-20-17)15(23)22-8-9-25-14(12-22)16(24)21-6-4-2-3-5-7-21/h10-11,14H,2-9,12H2,1H3,(H,18,19,20)
InChIKeyMWYPGCWWSOGKQH-UHFFFAOYSA-N
XLogP0.76
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-[2-(methylamino)pyrimidine-5-carbonyl]morpholin-2-yl]methanone?
The IUPAC name of azepan-1-yl-[4-[2-(methylamino)pyrimidine-5-carbonyl]morpholin-2-yl]methanone (CID 110246370) is azepan-1-yl-[4-[2-(methylamino)pyrimidine-5-carbonyl]morpholin-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[4-[2-(methylamino)pyrimidine-5-carbonyl]morpholin-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[4-[2-(methylamino)pyrimidine-5-carbonyl]morpholin-2-yl]methanone is CNc1ncc(C(=O)N2CCOC(C(=O)N3CCCCCC3)C2)cn1.
What is the InChIKey of azepan-1-yl-[4-[2-(methylamino)pyrimidine-5-carbonyl]morpholin-2-yl]methanone?
The InChIKey is MWYPGCWWSOGKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-18-17-19-10-13(11-20-17)15(23)22-8-9-25-14(12-22)16(24)21-6-4-2-3-5-7-21/h10-11,14H,2-9,12H2,1H3,(H,18,19,20).
What are the key properties of azepan-1-yl-[4-[2-(methylamino)pyrimidine-5-carbonyl]morpholin-2-yl]methanone?
azepan-1-yl-[4-[2-(methylamino)pyrimidine-5-carbonyl]morpholin-2-yl]methanone has a molecular weight of 347.42 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-[2-(methylamino)pyrimidine-5-carbonyl]morpholin-2-yl]methanone is sourced from PubChem (CID 110246370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).