6-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione

C19H28N6O3 — CID 50825606

IUPAC6-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1cc(C)n(CCC(=O)N2CCCN(c3cc(=O)n(C)c(=O)n3C)CC2)n1
InChIInChI=1S/C19H28N6O3/c1-14-12-15(2)25(20-14)9-6-17(26)24-8-5-7-23(10-11-24)16-13-18(27)22(4)19(28)21(16)3/h12-13H,5-11H2,1-4H3
InChIKeyZORKMMIDRSYENJ-UHFFFAOYSA-N
MW388.47 g/mol
LogP0.03
Rot. Bonds4

About 6-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione

6-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 50825606) has the molecular formula C19H28N6O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 6-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID50825606
Molecular FormulaC19H28N6O3
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC Name6-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1cc(C)n(CCC(=O)N2CCCN(c3cc(=O)n(C)c(=O)n3C)CC2)n1
InChIInChI=1S/C19H28N6O3/c1-14-12-15(2)25(20-14)9-6-17(26)24-8-5-7-23(10-11-24)16-13-18(27)22(4)19(28)21(16)3/h12-13H,5-11H2,1-4H3
InChIKeyZORKMMIDRSYENJ-UHFFFAOYSA-N
XLogP0.03
TPSA85.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
CID 95759339
3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
CID 95759341
6-[4-(2-methoxyacetyl)piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 53010421
6-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]-2-(4-fluorophenyl)pyridazin-3-one
CID 50789133
3-(3,5-dimethylpyrazol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 54878873
2-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl]acetic acid
CID 79612728
5-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]-3-ethyl-6-methyl-1-phenylpyrimidine-2,4-dione
CID 50781754
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 72870637
3-(3,5-dimethylpyrazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 2981929
3-(3,5-dimethylpyrazol-1-yl)-1-[3-(1-hydroxycyclopropyl)piperidin-1-yl]propan-1-one
CID 138381261
6-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 53107533
1,3-dimethyl-6-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]pyrimidine-2,4-dione
CID 53001255

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione (CID 50825606) is 6-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione is Cc1cc(C)n(CCC(=O)N2CCCN(c3cc(=O)n(C)c(=O)n3C)CC2)n1.
What is the InChIKey of 6-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is ZORKMMIDRSYENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O3/c1-14-12-15(2)25(20-14)9-6-17(26)24-8-5-7-23(10-11-24)16-13-18(27)22(4)19(28)21(16)3/h12-13H,5-11H2,1-4H3.
What are the key properties of 6-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
6-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 388.47 g/mol, XLogP of 0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 50825606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).