(2S)-4-(5-ethylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

C16H26N4O — CID 97206906

IUPAC(2S)-4-(5-ethylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
SMILESCCc1cnc(N2CCCO[C@@H](CN3CCCC3)C2)nc1
InChIInChI=1S/C16H26N4O/c1-2-14-10-17-16(18-11-14)20-8-5-9-21-15(13-20)12-19-6-3-4-7-19/h10-11,15H,2-9,12-13H2,1H3/t15-/m0/s1
InChIKeyKWBOAMPWOSZIHN-HNNXBMFYSA-N
MW290.41 g/mol
LogP1.73
Rot. Bonds4

About (2S)-4-(5-ethylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

(2S)-4-(5-ethylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane (PubChem CID 97206906) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is (2S)-4-(5-ethylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(2S)-4-(5-ethylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
PubChem CID97206906
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name(2S)-4-(5-ethylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
SMILESCCc1cnc(N2CCCO[C@@H](CN3CCCC3)C2)nc1
InChIInChI=1S/C16H26N4O/c1-2-14-10-17-16(18-11-14)20-8-5-9-21-15(13-20)12-19-6-3-4-7-19/h10-11,15H,2-9,12-13H2,1H3/t15-/m0/s1
InChIKeyKWBOAMPWOSZIHN-HNNXBMFYSA-N
XLogP1.73
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 95882898
1-(5-ethylpyrimidin-2-yl)-N-methylpiperidin-3-amine
CID 116976178
(2R)-4-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 95211754
(2R)-4-[6-(methoxymethyl)pyrimidin-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 97187396
4-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 70735297
(5aS,9aR)-4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 124914002
4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 131648737
(7aR)-2-(5-ethylpyrimidin-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine
CID 66837618
2-ethyl-4-(5-iodopyrimidin-2-yl)morpholine
CID 104840022
4-[1-(5-ethylpyrimidin-2-yl)azetidin-3-yl]morpholine
CID 72853494
2-(2-ethylmorpholin-4-yl)pyrimidin-5-amine
CID 61147387
2-piperidin-1-yl-5-propylpyrimidine
CID 123831355

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(5-ethylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The IUPAC name of (2S)-4-(5-ethylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane (CID 97206906) is (2S)-4-(5-ethylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for (2S)-4-(5-ethylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The canonical SMILES for (2S)-4-(5-ethylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane is CCc1cnc(N2CCCO[C@@H](CN3CCCC3)C2)nc1.
What is the InChIKey of (2S)-4-(5-ethylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The InChIKey is KWBOAMPWOSZIHN-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-2-14-10-17-16(18-11-14)20-8-5-9-21-15(13-20)12-19-6-3-4-7-19/h10-11,15H,2-9,12-13H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-4-(5-ethylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
(2S)-4-(5-ethylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane has a molecular weight of 290.41 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(5-ethylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 97206906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).