2-cyclopropyl-5-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one

C16H24N4O3 — CID 126428606

IUPAC2-cyclopropyl-5-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one
SMILESCN(C)C[C@@H]1COCCN(C(=O)c2cnc(C3CC3)[nH]c2=O)C1
InChIInChI=1S/C16H24N4O3/c1-19(2)8-11-9-20(5-6-23-10-11)16(22)13-7-17-14(12-3-4-12)18-15(13)21/h7,11-12H,3-6,8-10H2,1-2H3,(H,17,18,21)/t11-/m0/s1
InChIKeyLTQKUTAHYKTJPG-NSHDSACASA-N
MW320.39 g/mol
LogP0.30
Rot. Bonds4

About 2-cyclopropyl-5-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one

2-cyclopropyl-5-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one (PubChem CID 126428606) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-cyclopropyl-5-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-5-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one
PubChem CID126428606
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name2-cyclopropyl-5-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one
SMILESCN(C)C[C@@H]1COCCN(C(=O)c2cnc(C3CC3)[nH]c2=O)C1
InChIInChI=1S/C16H24N4O3/c1-19(2)8-11-9-20(5-6-23-10-11)16(22)13-7-17-14(12-3-4-12)18-15(13)21/h7,11-12H,3-6,8-10H2,1-2H3,(H,17,18,21)/t11-/m0/s1
InChIKeyLTQKUTAHYKTJPG-NSHDSACASA-N
XLogP0.30
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-5-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one (CID 126428606) is 2-cyclopropyl-5-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-5-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-5-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one is CN(C)C[C@@H]1COCCN(C(=O)c2cnc(C3CC3)[nH]c2=O)C1.
What is the InChIKey of 2-cyclopropyl-5-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is LTQKUTAHYKTJPG-NSHDSACASA-N. The full InChI is InChI=1S/C16H24N4O3/c1-19(2)8-11-9-20(5-6-23-10-11)16(22)13-7-17-14(12-3-4-12)18-15(13)21/h7,11-12H,3-6,8-10H2,1-2H3,(H,17,18,21)/t11-/m0/s1.
What are the key properties of 2-cyclopropyl-5-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one?
2-cyclopropyl-5-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 320.39 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 126428606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).