(2S)-2-methyl-N-pyrimidin-4-yl-1,4-oxazepane-4-carboxamide

C11H16N4O2 — CID 99840604

IUPAC(2S)-2-methyl-N-pyrimidin-4-yl-1,4-oxazepane-4-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2ccncn2)CCCO1
InChIInChI=1S/C11H16N4O2/c1-9-7-15(5-2-6-17-9)11(16)14-10-3-4-12-8-13-10/h3-4,8-9H,2,5-7H2,1H3,(H,12,13,14,16)/t9-/m0/s1
InChIKeyFYIKMODKUFOMCX-VIFPVBQESA-N
MW236.27 g/mol
LogP1.12
Rot. Bonds1

About (2S)-2-methyl-N-pyrimidin-4-yl-1,4-oxazepane-4-carboxamide

(2S)-2-methyl-N-pyrimidin-4-yl-1,4-oxazepane-4-carboxamide (PubChem CID 99840604) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2S)-2-methyl-N-pyrimidin-4-yl-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-pyrimidin-4-yl-1,4-oxazepane-4-carboxamide
PubChem CID99840604
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name(2S)-2-methyl-N-pyrimidin-4-yl-1,4-oxazepane-4-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2ccncn2)CCCO1
InChIInChI=1S/C11H16N4O2/c1-9-7-15(5-2-6-17-9)11(16)14-10-3-4-12-8-13-10/h3-4,8-9H,2,5-7H2,1H3,(H,12,13,14,16)/t9-/m0/s1
InChIKeyFYIKMODKUFOMCX-VIFPVBQESA-N
XLogP1.12
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-pyrimidin-4-yl-1,4-oxazepane-4-carboxamide?
The IUPAC name of (2S)-2-methyl-N-pyrimidin-4-yl-1,4-oxazepane-4-carboxamide (CID 99840604) is (2S)-2-methyl-N-pyrimidin-4-yl-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for (2S)-2-methyl-N-pyrimidin-4-yl-1,4-oxazepane-4-carboxamide?
The canonical SMILES for (2S)-2-methyl-N-pyrimidin-4-yl-1,4-oxazepane-4-carboxamide is C[C@H]1CN(C(=O)Nc2ccncn2)CCCO1.
What is the InChIKey of (2S)-2-methyl-N-pyrimidin-4-yl-1,4-oxazepane-4-carboxamide?
The InChIKey is FYIKMODKUFOMCX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N4O2/c1-9-7-15(5-2-6-17-9)11(16)14-10-3-4-12-8-13-10/h3-4,8-9H,2,5-7H2,1H3,(H,12,13,14,16)/t9-/m0/s1.
What are the key properties of (2S)-2-methyl-N-pyrimidin-4-yl-1,4-oxazepane-4-carboxamide?
(2S)-2-methyl-N-pyrimidin-4-yl-1,4-oxazepane-4-carboxamide has a molecular weight of 236.27 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-pyrimidin-4-yl-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 99840604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).