4-[2-[(2S)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)morpholin-2-yl]ethyl]-1H-pyrimidin-6-one

C18H22N4O4 — CID 137140115

IUPAC4-[2-[(2S)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)morpholin-2-yl]ethyl]-1H-pyrimidin-6-one
SMILESO=C(c1noc2c1CCCC2)N1CCO[C@@H](CCc2cc(=O)[nH]cn2)C1
InChIInChI=1S/C18H22N4O4/c23-16-9-12(19-11-20-16)5-6-13-10-22(7-8-25-13)18(24)17-14-3-1-2-4-15(14)26-21-17/h9,11,13H,1-8,10H2,(H,19,20,23)/t13-/m0/s1
InChIKeyPYTSRYMXTNLKTH-ZDUSSCGKSA-N
MW358.40 g/mol
LogP1.11
Rot. Bonds4

About 4-[2-[(2S)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)morpholin-2-yl]ethyl]-1H-pyrimidin-6-one

4-[2-[(2S)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)morpholin-2-yl]ethyl]-1H-pyrimidin-6-one (PubChem CID 137140115) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-[2-[(2S)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)morpholin-2-yl]ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-[(2S)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)morpholin-2-yl]ethyl]-1H-pyrimidin-6-one
PubChem CID137140115
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name4-[2-[(2S)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)morpholin-2-yl]ethyl]-1H-pyrimidin-6-one
SMILESO=C(c1noc2c1CCCC2)N1CCO[C@@H](CCc2cc(=O)[nH]cn2)C1
InChIInChI=1S/C18H22N4O4/c23-16-9-12(19-11-20-16)5-6-13-10-22(7-8-25-13)18(24)17-14-3-1-2-4-15(14)26-21-17/h9,11,13H,1-8,10H2,(H,19,20,23)/t13-/m0/s1
InChIKeyPYTSRYMXTNLKTH-ZDUSSCGKSA-N
XLogP1.11
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)morpholin-2-yl]ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-[(2S)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)morpholin-2-yl]ethyl]-1H-pyrimidin-6-one (CID 137140115) is 4-[2-[(2S)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)morpholin-2-yl]ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-[(2S)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)morpholin-2-yl]ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-[(2S)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)morpholin-2-yl]ethyl]-1H-pyrimidin-6-one is O=C(c1noc2c1CCCC2)N1CCO[C@@H](CCc2cc(=O)[nH]cn2)C1.
What is the InChIKey of 4-[2-[(2S)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)morpholin-2-yl]ethyl]-1H-pyrimidin-6-one?
The InChIKey is PYTSRYMXTNLKTH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O4/c23-16-9-12(19-11-20-16)5-6-13-10-22(7-8-25-13)18(24)17-14-3-1-2-4-15(14)26-21-17/h9,11,13H,1-8,10H2,(H,19,20,23)/t13-/m0/s1.
What are the key properties of 4-[2-[(2S)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)morpholin-2-yl]ethyl]-1H-pyrimidin-6-one?
4-[2-[(2S)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)morpholin-2-yl]ethyl]-1H-pyrimidin-6-one has a molecular weight of 358.40 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)morpholin-2-yl]ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137140115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).