9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate

C29H31N5O5 — CID 58896211

IUPAC9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESO=C(NOC1CCCCO1)c1cnc(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)nc1
InChIInChI=1S/C29H31N5O5/c35-27(32-39-26-11-5-6-16-37-26)20-17-30-28(31-18-20)33-12-14-34(15-13-33)29(36)38-19-25-23-9-3-1-7-21(23)22-8-2-4-10-24(22)25/h1-4,7-10,17-18,25-26H,5-6,11-16,19H2,(H,32,35)
InChIKeyYNLQYSQKALYIEL-UHFFFAOYSA-N
MW529.60 g/mol
LogP3.74
Rot. Bonds6

About 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate

9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 58896211) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID58896211
Molecular FormulaC29H31N5O5
Molecular Weight529.60 g/mol
Exact Mass529.23
IUPAC Name9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESO=C(NOC1CCCCO1)c1cnc(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)nc1
InChIInChI=1S/C29H31N5O5/c35-27(32-39-26-11-5-6-16-37-26)20-17-30-28(31-18-20)33-12-14-34(15-13-33)29(36)38-19-25-23-9-3-1-7-21(23)22-8-2-4-10-24(22)25/h1-4,7-10,17-18,25-26H,5-6,11-16,19H2,(H,32,35)
InChIKeyYNLQYSQKALYIEL-UHFFFAOYSA-N
XLogP3.74
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 58896211) is 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate is O=C(NOC1CCCCO1)c1cnc(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)nc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is YNLQYSQKALYIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5/c35-27(32-39-26-11-5-6-16-37-26)20-17-30-28(31-18-20)33-12-14-34(15-13-33)29(36)38-19-25-23-9-3-1-7-21(23)22-8-2-4-10-24(22)25/h1-4,7-10,17-18,25-26H,5-6,11-16,19H2,(H,32,35).
What are the key properties of 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate?
9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 529.60 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58896211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).