4-[[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one

C18H25N5O3 — CID 136793077

IUPAC4-[[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
SMILESCc1nn(C)c(C)c1CC(=O)N1CCOCC(Cc2cc(=O)[nH]cn2)C1
InChIInChI=1S/C18H25N5O3/c1-12-16(13(2)22(3)21-12)8-18(25)23-4-5-26-10-14(9-23)6-15-7-17(24)20-11-19-15/h7,11,14H,4-6,8-10H2,1-3H3,(H,19,20,24)
InChIKeyIEWWZIZZGMGRSP-UHFFFAOYSA-N
MW359.43 g/mol
LogP0.38
Rot. Bonds4

About 4-[[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one

4-[[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 136793077) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
PubChem CID136793077
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name4-[[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
SMILESCc1nn(C)c(C)c1CC(=O)N1CCOCC(Cc2cc(=O)[nH]cn2)C1
InChIInChI=1S/C18H25N5O3/c1-12-16(13(2)22(3)21-12)8-18(25)23-4-5-26-10-14(9-23)6-15-7-17(24)20-11-19-15/h7,11,14H,4-6,8-10H2,1-3H3,(H,19,20,24)
InChIKeyIEWWZIZZGMGRSP-UHFFFAOYSA-N
XLogP0.38
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one (CID 136793077) is 4-[[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one is Cc1nn(C)c(C)c1CC(=O)N1CCOCC(Cc2cc(=O)[nH]cn2)C1.
What is the InChIKey of 4-[[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is IEWWZIZZGMGRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-12-16(13(2)22(3)21-12)8-18(25)23-4-5-26-10-14(9-23)6-15-7-17(24)20-11-19-15/h7,11,14H,4-6,8-10H2,1-3H3,(H,19,20,24).
What are the key properties of 4-[[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
4-[[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 359.43 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136793077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).