[5-[4-(3-bromophenyl)piperazin-1-yl]-2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C26H33BrN6O8 — CID 137481268

IUPAC[5-[4-(3-bromophenyl)piperazin-1-yl]-2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCC(C)(C)OC(=O)N(C(=O)O)c1ncc(N2CCN(c3cccc(Br)c3)CC2)c(N(C(=O)O)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C26H33BrN6O8/c1-25(2,3)40-23(38)32(21(34)35)19-18(31-12-10-30(11-13-31)17-9-7-8-16(27)14-17)15-28-20(29-19)33(22(36)37)24(39)41-26(4,5)6/h7-9,14-15H,10-13H2,1-6H3,(H,34,35)(H,36,37)
InChIKeyWATPTEQBBXGWRB-UHFFFAOYSA-N
MW637.49 g/mol
LogP5.40
Rot. Bonds4

About [5-[4-(3-bromophenyl)piperazin-1-yl]-2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[5-[4-(3-bromophenyl)piperazin-1-yl]-2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 137481268) has the molecular formula C26H33BrN6O8 and a molecular weight of 637.49 g/mol. Its IUPAC name is [5-[4-(3-bromophenyl)piperazin-1-yl]-2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name[5-[4-(3-bromophenyl)piperazin-1-yl]-2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID137481268
Molecular FormulaC26H33BrN6O8
Molecular Weight637.49 g/mol
Exact Mass636.15
IUPAC Name[5-[4-(3-bromophenyl)piperazin-1-yl]-2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCC(C)(C)OC(=O)N(C(=O)O)c1ncc(N2CCN(c3cccc(Br)c3)CC2)c(N(C(=O)O)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C26H33BrN6O8/c1-25(2,3)40-23(38)32(21(34)35)19-18(31-12-10-30(11-13-31)17-9-7-8-16(27)14-17)15-28-20(29-19)33(22(36)37)24(39)41-26(4,5)6/h7-9,14-15H,10-13H2,1-6H3,(H,34,35)(H,36,37)
InChIKeyWATPTEQBBXGWRB-UHFFFAOYSA-N
XLogP5.40
TPSA165.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.49
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(3-bromophenyl)piperazin-1-yl]-2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of [5-[4-(3-bromophenyl)piperazin-1-yl]-2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 137481268) is [5-[4-(3-bromophenyl)piperazin-1-yl]-2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for [5-[4-(3-bromophenyl)piperazin-1-yl]-2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for [5-[4-(3-bromophenyl)piperazin-1-yl]-2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is CC(C)(C)OC(=O)N(C(=O)O)c1ncc(N2CCN(c3cccc(Br)c3)CC2)c(N(C(=O)O)C(=O)OC(C)(C)C)n1.
What is the InChIKey of [5-[4-(3-bromophenyl)piperazin-1-yl]-2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is WATPTEQBBXGWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN6O8/c1-25(2,3)40-23(38)32(21(34)35)19-18(31-12-10-30(11-13-31)17-9-7-8-16(27)14-17)15-28-20(29-19)33(22(36)37)24(39)41-26(4,5)6/h7-9,14-15H,10-13H2,1-6H3,(H,34,35)(H,36,37).
What are the key properties of [5-[4-(3-bromophenyl)piperazin-1-yl]-2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
[5-[4-(3-bromophenyl)piperazin-1-yl]-2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 637.49 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(3-bromophenyl)piperazin-1-yl]-2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 137481268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).