(2S)-2-(piperidin-1-ylmethyl)-4-pyrimidin-4-yl-1,4-oxazepane

C15H24N4O — CID 97126600

IUPAC(2S)-2-(piperidin-1-ylmethyl)-4-pyrimidin-4-yl-1,4-oxazepane
SMILESc1cc(N2CCCO[C@@H](CN3CCCCC3)C2)ncn1
InChIInChI=1S/C15H24N4O/c1-2-7-18(8-3-1)11-14-12-19(9-4-10-20-14)15-5-6-16-13-17-15/h5-6,13-14H,1-4,7-12H2/t14-/m0/s1
InChIKeyZYVDRRAFUZVCMY-AWEZNQCLSA-N
MW276.38 g/mol
LogP1.56
Rot. Bonds3

About (2S)-2-(piperidin-1-ylmethyl)-4-pyrimidin-4-yl-1,4-oxazepane

(2S)-2-(piperidin-1-ylmethyl)-4-pyrimidin-4-yl-1,4-oxazepane (PubChem CID 97126600) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is (2S)-2-(piperidin-1-ylmethyl)-4-pyrimidin-4-yl-1,4-oxazepane.

Molecular Properties

Compound Name(2S)-2-(piperidin-1-ylmethyl)-4-pyrimidin-4-yl-1,4-oxazepane
PubChem CID97126600
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name(2S)-2-(piperidin-1-ylmethyl)-4-pyrimidin-4-yl-1,4-oxazepane
SMILESc1cc(N2CCCO[C@@H](CN3CCCCC3)C2)ncn1
InChIInChI=1S/C15H24N4O/c1-2-7-18(8-3-1)11-14-12-19(9-4-10-20-14)15-5-6-16-13-17-15/h5-6,13-14H,1-4,7-12H2/t14-/m0/s1
InChIKeyZYVDRRAFUZVCMY-AWEZNQCLSA-N
XLogP1.56
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(1-Methoxy-ethyl)-pyrimidin-4-yl]-piperazine-1-sulfonic acid dimethylamide
CID 11056575
4-(2-Chloropyrimidin-4-yl)morpholine
CID 1714697
1-(Pyrimidin-2-yl)piperidin-4-ol
CID 20234098
N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 61253199
1-(Pyrimidin-4-yl)piperidin-4-ol
CID 17959854
1-(2-Chloropyrimidin-4-Yl)Piperidin-3-Ol
CID 22309476
1-(2-Aminopyrimidin-4-yl)piperidin-3-ol
CID 66520509
2-(4-Methoxypiperidin-1-yl)pyrimidin-4-amine
CID 90176595
1-{2-[(2-Azepan-1-ylethyl)(methyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol
CID 50965290
N~4~-ethyl-N~2~-(morpholin-2-ylmethyl)pyrimidine-2,4-diamine
CID 50969566
2-Tert-butyl-4-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]pyrimidine
CID 71845929
N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]pyrimidin-2-amine
CID 71981393

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(piperidin-1-ylmethyl)-4-pyrimidin-4-yl-1,4-oxazepane?
The IUPAC name of (2S)-2-(piperidin-1-ylmethyl)-4-pyrimidin-4-yl-1,4-oxazepane (CID 97126600) is (2S)-2-(piperidin-1-ylmethyl)-4-pyrimidin-4-yl-1,4-oxazepane.
What is the SMILES notation for (2S)-2-(piperidin-1-ylmethyl)-4-pyrimidin-4-yl-1,4-oxazepane?
The canonical SMILES for (2S)-2-(piperidin-1-ylmethyl)-4-pyrimidin-4-yl-1,4-oxazepane is c1cc(N2CCCO[C@@H](CN3CCCCC3)C2)ncn1.
What is the InChIKey of (2S)-2-(piperidin-1-ylmethyl)-4-pyrimidin-4-yl-1,4-oxazepane?
The InChIKey is ZYVDRRAFUZVCMY-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H24N4O/c1-2-7-18(8-3-1)11-14-12-19(9-4-10-20-14)15-5-6-16-13-17-15/h5-6,13-14H,1-4,7-12H2/t14-/m0/s1.
What are the key properties of (2S)-2-(piperidin-1-ylmethyl)-4-pyrimidin-4-yl-1,4-oxazepane?
(2S)-2-(piperidin-1-ylmethyl)-4-pyrimidin-4-yl-1,4-oxazepane has a molecular weight of 276.38 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(piperidin-1-ylmethyl)-4-pyrimidin-4-yl-1,4-oxazepane is sourced from PubChem (CID 97126600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).