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

C26H39N5O3 — CID 53107633

IUPAC6-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
SMILESCCN(CC)c1ccc(C(=O)N2CCCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1
InChIInChI=1S/C26H39N5O3/c1-7-27(8-2)22-12-10-21(11-13-22)25(33)29-15-9-14-28(16-17-29)23-18-24(32)31(20(5)6)26(34)30(23)19(3)4/h10-13,18-20H,7-9,14-17H2,1-6H3
InChIKeyDKSRWHLSLMXRFC-UHFFFAOYSA-N
MW469.63 g/mol
LogP3.37
Rot. Bonds7

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

6-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione (PubChem CID 53107633) has the molecular formula C26H39N5O3 and a molecular weight of 469.63 g/mol. Its IUPAC name is 6-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
PubChem CID53107633
Molecular FormulaC26H39N5O3
Molecular Weight469.63 g/mol
Exact Mass469.31
IUPAC Name6-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
SMILESCCN(CC)c1ccc(C(=O)N2CCCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1
InChIInChI=1S/C26H39N5O3/c1-7-27(8-2)22-12-10-21(11-13-22)25(33)29-15-9-14-28(16-17-29)23-18-24(32)31(20(5)6)26(34)30(23)19(3)4/h10-13,18-20H,7-9,14-17H2,1-6H3
InChIKeyDKSRWHLSLMXRFC-UHFFFAOYSA-N
XLogP3.37
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.37
H-Bond Donors ≤ 50
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
N-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 53107673
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-(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-(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
6-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 93070882
2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86850953
[4-(diethylamino)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9159073
6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 53107462
1-[4-[4-(diethylamino)benzoyl]-2-propan-2-ylpiperazin-1-yl]ethanone
CID 167843001

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
The IUPAC name of 6-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione (CID 53107633) is 6-[4-[4-(diethylamino)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-(diethylamino)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione is CCN(CC)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-(diethylamino)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
The InChIKey is DKSRWHLSLMXRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O3/c1-7-27(8-2)22-12-10-21(11-13-22)25(33)29-15-9-14-28(16-17-29)23-18-24(32)31(20(5)6)26(34)30(23)19(3)4/h10-13,18-20H,7-9,14-17H2,1-6H3.
What are the key properties of 6-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
6-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione has a molecular weight of 469.63 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 53107633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).