5-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-6-methyl-1H-pyrimidine-2,4-dione

C20H31N5O4 — CID 55509367

IUPAC5-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C20H31N5O4/c1-15-16(19(28)22-20(29)21-15)6-7-17(26)25-12-10-23(11-13-25)14-18(27)24-8-4-2-3-5-9-24/h2-14H2,1H3,(H2,21,22,28,29)
InChIKeyXJPYBYBWFUYKCU-UHFFFAOYSA-N
MW405.50 g/mol
LogP-0.15
Rot. Bonds5

About 5-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-6-methyl-1H-pyrimidine-2,4-dione

5-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 55509367) has the molecular formula C20H31N5O4 and a molecular weight of 405.50 g/mol. Its IUPAC name is 5-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID55509367
Molecular FormulaC20H31N5O4
Molecular Weight405.50 g/mol
Exact Mass405.24
IUPAC Name5-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C20H31N5O4/c1-15-16(19(28)22-20(29)21-15)6-7-17(26)25-12-10-23(11-13-25)14-18(27)24-8-4-2-3-5-9-24/h2-14H2,1H3,(H2,21,22,28,29)
InChIKeyXJPYBYBWFUYKCU-UHFFFAOYSA-N
XLogP-0.15
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-6-methyl-1H-pyrimidine-2,4-dione (CID 55509367) is 5-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-6-methyl-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 5-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is XJPYBYBWFUYKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O4/c1-15-16(19(28)22-20(29)21-15)6-7-17(26)25-12-10-23(11-13-25)14-18(27)24-8-4-2-3-5-9-24/h2-14H2,1H3,(H2,21,22,28,29).
What are the key properties of 5-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-6-methyl-1H-pyrimidine-2,4-dione?
5-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 405.50 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 55509367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).