(6S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide

C17H27N5O2 — CID 124942903

IUPAC(6S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCc1cc(C)nc(N2CCN(C3CCOCC3)C[C@H](C(N)=O)C2)n1
InChIInChI=1S/C17H27N5O2/c1-12-9-13(2)20-17(19-12)22-6-5-21(10-14(11-22)16(18)23)15-3-7-24-8-4-15/h9,14-15H,3-8,10-11H2,1-2H3,(H2,18,23)/t14-/m0/s1
InChIKeyAYOSAEFUXOXSKX-AWEZNQCLSA-N
MW333.44 g/mol
LogP0.50
Rot. Bonds3

About (6S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide

(6S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (PubChem CID 124942903) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is (6S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
PubChem CID124942903
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name(6S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCc1cc(C)nc(N2CCN(C3CCOCC3)C[C@H](C(N)=O)C2)n1
InChIInChI=1S/C17H27N5O2/c1-12-9-13(2)20-17(19-12)22-6-5-21(10-14(11-22)16(18)23)15-3-7-24-8-4-15/h9,14-15H,3-8,10-11H2,1-2H3,(H2,18,23)/t14-/m0/s1
InChIKeyAYOSAEFUXOXSKX-AWEZNQCLSA-N
XLogP0.50
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (CID 124942903) is (6S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is Cc1cc(C)nc(N2CCN(C3CCOCC3)C[C@H](C(N)=O)C2)n1.
What is the InChIKey of (6S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The InChIKey is AYOSAEFUXOXSKX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-12-9-13(2)20-17(19-12)22-6-5-21(10-14(11-22)16(18)23)15-3-7-24-8-4-15/h9,14-15H,3-8,10-11H2,1-2H3,(H2,18,23)/t14-/m0/s1.
What are the key properties of (6S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
(6S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124942903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).