6-amino-1-butyl-5-[ethyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]pyrimidine-2,4-dione

C17H30N6O5S — CID 24595608

IUPAC6-amino-1-butyl-5-[ethyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]pyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(CC)CC(=O)N2CCN(S(C)(=O)=O)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C17H30N6O5S/c1-4-6-7-23-15(18)14(16(25)19-17(23)26)20(5-2)12-13(24)21-8-10-22(11-9-21)29(3,27)28/h4-12,18H2,1-3H3,(H,19,25,26)
InChIKeyFPXNWHVVYBKHGB-UHFFFAOYSA-N
MW430.53 g/mol
LogP-1.15
Rot. Bonds8

About 6-amino-1-butyl-5-[ethyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]pyrimidine-2,4-dione

6-amino-1-butyl-5-[ethyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]pyrimidine-2,4-dione (PubChem CID 24595608) has the molecular formula C17H30N6O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 6-amino-1-butyl-5-[ethyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-butyl-5-[ethyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]pyrimidine-2,4-dione
PubChem CID24595608
Molecular FormulaC17H30N6O5S
Molecular Weight430.53 g/mol
Exact Mass430.20
IUPAC Name6-amino-1-butyl-5-[ethyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]pyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(CC)CC(=O)N2CCN(S(C)(=O)=O)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C17H30N6O5S/c1-4-6-7-23-15(18)14(16(25)19-17(23)26)20(5-2)12-13(24)21-8-10-22(11-9-21)29(3,27)28/h4-12,18H2,1-3H3,(H,19,25,26)
InChIKeyFPXNWHVVYBKHGB-UHFFFAOYSA-N
XLogP-1.15
TPSA141.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-butyl-5-[ethyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-butyl-5-[ethyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]pyrimidine-2,4-dione (CID 24595608) is 6-amino-1-butyl-5-[ethyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-butyl-5-[ethyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-butyl-5-[ethyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]pyrimidine-2,4-dione is CCCCn1c(N)c(N(CC)CC(=O)N2CCN(S(C)(=O)=O)CC2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-butyl-5-[ethyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]pyrimidine-2,4-dione?
The InChIKey is FPXNWHVVYBKHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O5S/c1-4-6-7-23-15(18)14(16(25)19-17(23)26)20(5-2)12-13(24)21-8-10-22(11-9-21)29(3,27)28/h4-12,18H2,1-3H3,(H,19,25,26).
What are the key properties of 6-amino-1-butyl-5-[ethyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]pyrimidine-2,4-dione?
6-amino-1-butyl-5-[ethyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]pyrimidine-2,4-dione has a molecular weight of 430.53 g/mol, XLogP of -1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-butyl-5-[ethyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]pyrimidine-2,4-dione is sourced from PubChem (CID 24595608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).