N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide

C26H38N6O5S — CID 6216614

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
SMILESCC(C)CN(C(=O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C26H38N6O5S/c1-19(2)16-31(23-24(27)32(17-20(3)4)26(35)28-25(23)34)22(33)18-29-11-13-30(14-12-29)38(36,37)15-10-21-8-6-5-7-9-21/h5-10,15,19-20H,11-14,16-18,27H2,1-4H3,(H,28,34,35)/b15-10+
InChIKeyDJPQXKROKHQIKH-XNTDXEJSSA-N
MW546.69 g/mol
LogP1.38
Rot. Bonds10

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide (PubChem CID 6216614) has the molecular formula C26H38N6O5S and a molecular weight of 546.69 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
PubChem CID6216614
Molecular FormulaC26H38N6O5S
Molecular Weight546.69 g/mol
Exact Mass546.26
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
SMILESCC(C)CN(C(=O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C26H38N6O5S/c1-19(2)16-31(23-24(27)32(17-20(3)4)26(35)28-25(23)34)22(33)18-29-11-13-30(14-12-29)38(36,37)15-10-21-8-6-5-7-9-21/h5-10,15,19-20H,11-14,16-18,27H2,1-4H3,(H,28,34,35)/b15-10+
InChIKeyDJPQXKROKHQIKH-XNTDXEJSSA-N
XLogP1.38
TPSA141.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide (CID 6216614) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide is CC(C)CN(C(=O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide?
The InChIKey is DJPQXKROKHQIKH-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H38N6O5S/c1-19(2)16-31(23-24(27)32(17-20(3)4)26(35)28-25(23)34)22(33)18-29-11-13-30(14-12-29)38(36,37)15-10-21-8-6-5-7-9-21/h5-10,15,19-20H,11-14,16-18,27H2,1-4H3,(H,28,34,35)/b15-10+.
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide has a molecular weight of 546.69 g/mol, XLogP of 1.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 6216614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).