(E)-3-[2-(3-oxo-1,4-diazepan-1-yl)pyrimidin-5-yl]prop-2-enoic acid

C12H14N4O3 — CID 113388433

IUPAC(E)-3-[2-(3-oxo-1,4-diazepan-1-yl)pyrimidin-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(N2CCCNC(=O)C2)nc1
InChIInChI=1S/C12H14N4O3/c17-10-8-16(5-1-4-13-10)12-14-6-9(7-15-12)2-3-11(18)19/h2-3,6-7H,1,4-5,8H2,(H,13,17)(H,18,19)/b3-2+
InChIKeyIRTCHOPHWWRVJG-NSCUHMNNSA-N
MW262.27 g/mol
LogP-0.10
Rot. Bonds3

About (E)-3-[2-(3-oxo-1,4-diazepan-1-yl)pyrimidin-5-yl]prop-2-enoic acid

(E)-3-[2-(3-oxo-1,4-diazepan-1-yl)pyrimidin-5-yl]prop-2-enoic acid (PubChem CID 113388433) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is (E)-3-[2-(3-oxo-1,4-diazepan-1-yl)pyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-oxo-1,4-diazepan-1-yl)pyrimidin-5-yl]prop-2-enoic acid
PubChem CID113388433
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name(E)-3-[2-(3-oxo-1,4-diazepan-1-yl)pyrimidin-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(N2CCCNC(=O)C2)nc1
InChIInChI=1S/C12H14N4O3/c17-10-8-16(5-1-4-13-10)12-14-6-9(7-15-12)2-3-11(18)19/h2-3,6-7H,1,4-5,8H2,(H,13,17)(H,18,19)/b3-2+
InChIKeyIRTCHOPHWWRVJG-NSCUHMNNSA-N
XLogP-0.10
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3-oxo-1,4-diazepan-1-yl)pyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-oxo-1,4-diazepan-1-yl)pyrimidin-5-yl]prop-2-enoic acid (CID 113388433) is (E)-3-[2-(3-oxo-1,4-diazepan-1-yl)pyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-oxo-1,4-diazepan-1-yl)pyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-oxo-1,4-diazepan-1-yl)pyrimidin-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1cnc(N2CCCNC(=O)C2)nc1.
What is the InChIKey of (E)-3-[2-(3-oxo-1,4-diazepan-1-yl)pyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is IRTCHOPHWWRVJG-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H14N4O3/c17-10-8-16(5-1-4-13-10)12-14-6-9(7-15-12)2-3-11(18)19/h2-3,6-7H,1,4-5,8H2,(H,13,17)(H,18,19)/b3-2+.
What are the key properties of (E)-3-[2-(3-oxo-1,4-diazepan-1-yl)pyrimidin-5-yl]prop-2-enoic acid?
(E)-3-[2-(3-oxo-1,4-diazepan-1-yl)pyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 262.27 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-oxo-1,4-diazepan-1-yl)pyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 113388433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).