6-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione

C28H37N5O3 — CID 53107672

IUPAC6-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
SMILESCc1ccc(C)n1-c1ccc(C(=O)N2CCCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1
InChIInChI=1S/C28H37N5O3/c1-19(2)31-25(18-26(34)32(20(3)4)28(31)36)29-14-7-15-30(17-16-29)27(35)23-10-12-24(13-11-23)33-21(5)8-9-22(33)6/h8-13,18-20H,7,14-17H2,1-6H3
InChIKeyRRPRMZOOUQJXKK-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.93
Rot. Bonds5

About 6-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione

6-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione (PubChem CID 53107672) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 6-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
PubChem CID53107672
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name6-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
SMILESCc1ccc(C)n1-c1ccc(C(=O)N2CCCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1
InChIInChI=1S/C28H37N5O3/c1-19(2)31-25(18-26(34)32(20(3)4)28(31)36)29-14-7-15-30(17-16-29)27(35)23-10-12-24(13-11-23)33-21(5)8-9-22(33)6/h8-13,18-20H,7,14-17H2,1-6H3
InChIKeyRRPRMZOOUQJXKK-UHFFFAOYSA-N
XLogP3.93
TPSA72.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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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
N-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 53107673
6-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 53107633
6-[4-(3-methylbenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 53107592
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
[4-(2,5-dimethylpyrrol-1-yl)phenyl]-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 3788667
2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081364
6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 93072507
5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108543989
[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 4878720

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
The IUPAC name of 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) is 6-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione is Cc1ccc(C)n1-c1ccc(C(=O)N2CCCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1.
What is the InChIKey of 6-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
The InChIKey is RRPRMZOOUQJXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-19(2)31-25(18-26(34)32(20(3)4)28(31)36)29-14-7-15-30(17-16-29)27(35)23-10-12-24(13-11-23)33-21(5)8-9-22(33)6/h8-13,18-20H,7,14-17H2,1-6H3.
What are the key properties of 6-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
6-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione has a molecular weight of 491.64 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 53107672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).