N-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide

C24H33N5O4 — CID 53107673

IUPACN-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1
InChIInChI=1S/C24H33N5O4/c1-16(2)28-21(15-22(31)29(17(3)4)24(28)33)26-11-6-12-27(14-13-26)23(32)19-7-9-20(10-8-19)25-18(5)30/h7-10,15-17H,6,11-14H2,1-5H3,(H,25,30)
InChIKeyRALDOXJAINMVLU-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.48
Rot. Bonds5

About N-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide

N-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide (PubChem CID 53107673) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
PubChem CID53107673
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC NameN-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1
InChIInChI=1S/C24H33N5O4/c1-16(2)28-21(15-22(31)29(17(3)4)24(28)33)26-11-6-12-27(14-13-26)23(32)19-7-9-20(10-8-19)25-18(5)30/h7-10,15-17H,6,11-14H2,1-5H3,(H,25,30)
InChIKeyRALDOXJAINMVLU-UHFFFAOYSA-N
XLogP2.48
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 53107676
1,3-di(propan-2-yl)-6-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyrimidine-2,4-dione
CID 53107645
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-(4-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 53107680
N-[4-[4-(3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 174684643
N-[4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 110800200
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110806427
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 46629897
4-(4-acetamidobenzoyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
CID 110813341
N-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 71822640
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide (CID 53107673) is N-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)N2CCCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1.
What is the InChIKey of N-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The InChIKey is RALDOXJAINMVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-16(2)28-21(15-22(31)29(17(3)4)24(28)33)26-11-6-12-27(14-13-26)23(32)19-7-9-20(10-8-19)25-18(5)30/h7-10,15-17H,6,11-14H2,1-5H3,(H,25,30).
What are the key properties of N-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide?
N-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide has a molecular weight of 455.56 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 53107673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).