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

C21H29N5O3 — CID 53107645

IUPAC1,3-di(propan-2-yl)-6-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyrimidine-2,4-dione
SMILESCC(C)n1c(N2CCCN(C(=O)c3ccncc3)CC2)cc(=O)n(C(C)C)c1=O
InChIInChI=1S/C21H29N5O3/c1-15(2)25-18(14-19(27)26(16(3)4)21(25)29)23-10-5-11-24(13-12-23)20(28)17-6-8-22-9-7-17/h6-9,14-16H,5,10-13H2,1-4H3
InChIKeyINYTXOBAZQEHTM-UHFFFAOYSA-N
MW399.50 g/mol
LogP1.92
Rot. Bonds4

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

1,3-di(propan-2-yl)-6-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyrimidine-2,4-dione (PubChem CID 53107645) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)-6-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-di(propan-2-yl)-6-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyrimidine-2,4-dione
PubChem CID53107645
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name1,3-di(propan-2-yl)-6-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyrimidine-2,4-dione
SMILESCC(C)n1c(N2CCCN(C(=O)c3ccncc3)CC2)cc(=O)n(C(C)C)c1=O
InChIInChI=1S/C21H29N5O3/c1-15(2)25-18(14-19(27)26(16(3)4)21(25)29)23-10-5-11-24(13-12-23)20(28)17-6-8-22-9-7-17/h6-9,14-16H,5,10-13H2,1-4H3
InChIKeyINYTXOBAZQEHTM-UHFFFAOYSA-N
XLogP1.92
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.92
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
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-(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
2-(2-methylpropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545802
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
2-methoxy-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 87035188
[4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 167743168
[4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808553

Frequently Asked Questions

What is the IUPAC name of 1,3-di(propan-2-yl)-6-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-di(propan-2-yl)-6-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyrimidine-2,4-dione (CID 53107645) is 1,3-di(propan-2-yl)-6-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-di(propan-2-yl)-6-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-di(propan-2-yl)-6-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyrimidine-2,4-dione is CC(C)n1c(N2CCCN(C(=O)c3ccncc3)CC2)cc(=O)n(C(C)C)c1=O.
What is the InChIKey of 1,3-di(propan-2-yl)-6-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyrimidine-2,4-dione?
The InChIKey is INYTXOBAZQEHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-15(2)25-18(14-19(27)26(16(3)4)21(25)29)23-10-5-11-24(13-12-23)20(28)17-6-8-22-9-7-17/h6-9,14-16H,5,10-13H2,1-4H3.
What are the key properties of 1,3-di(propan-2-yl)-6-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyrimidine-2,4-dione?
1,3-di(propan-2-yl)-6-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyrimidine-2,4-dione has a molecular weight of 399.50 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yl)-6-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 53107645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).