6-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione

C26H35N5O5 — CID 46381761

IUPAC6-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
SMILESCC(C(=O)N1CCCN(c2cc(=O)n(C(C)C)c(=O)n2C(C)C)CC1)N1C(=O)COc2ccccc21
InChIInChI=1S/C26H35N5O5/c1-17(2)29-22(15-23(32)30(18(3)4)26(29)35)27-11-8-12-28(14-13-27)25(34)19(5)31-20-9-6-7-10-21(20)36-16-24(31)33/h6-7,9-10,15,17-19H,8,11-14,16H2,1-5H3
InChIKeyJWNANYZYGGWYDS-UHFFFAOYSA-N
MW497.60 g/mol
LogP2.02
Rot. Bonds5

About 6-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione

6-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione (PubChem CID 46381761) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is 6-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
PubChem CID46381761
Molecular FormulaC26H35N5O5
Molecular Weight497.60 g/mol
Exact Mass497.26
IUPAC Name6-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
SMILESCC(C(=O)N1CCCN(c2cc(=O)n(C(C)C)c(=O)n2C(C)C)CC1)N1C(=O)COc2ccccc21
InChIInChI=1S/C26H35N5O5/c1-17(2)29-22(15-23(32)30(18(3)4)26(29)35)27-11-8-12-28(14-13-27)25(34)19(5)31-20-9-6-7-10-21(20)36-16-24(31)33/h6-7,9-10,15,17-19H,8,11-14,16H2,1-5H3
InChIKeyJWNANYZYGGWYDS-UHFFFAOYSA-N
XLogP2.02
TPSA97.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione with MolForge

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Related Compounds

1,3-dimethyl-6-[4-[(2R)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 92728823
1,3-dimethyl-6-[4-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 92728826
1,3-di(propan-2-yl)-6-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyrimidine-2,4-dione
CID 53107645
(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]propanehydrazide
CID 40963421
6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 53107676
6-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 53107633
6-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 53107672
6-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 53107581
6-[4-[2-(4-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 53107680
6-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 93070882
6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 93072507
6-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 53001261

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
The IUPAC name of 6-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione (CID 46381761) is 6-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione is CC(C(=O)N1CCCN(c2cc(=O)n(C(C)C)c(=O)n2C(C)C)CC1)N1C(=O)COc2ccccc21.
What is the InChIKey of 6-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
The InChIKey is JWNANYZYGGWYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O5/c1-17(2)29-22(15-23(32)30(18(3)4)26(29)35)27-11-8-12-28(14-13-27)25(34)19(5)31-20-9-6-7-10-21(20)36-16-24(31)33/h6-7,9-10,15,17-19H,8,11-14,16H2,1-5H3.
What are the key properties of 6-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
6-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione has a molecular weight of 497.60 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 46381761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).