1-[3-[1-[6-amino-5-[(E)-3-oxobut-1-enyl]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea

C26H28N6O2 — CID 67986258

IUPAC1-[3-[1-[6-amino-5-[(E)-3-oxobut-1-enyl]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea
SMILESCC(=O)/C=C/c1c(N)ncnc1N1CCCC(c2cccc(NC(=O)Nc3ccccc3)c2)C1
InChIInChI=1S/C26H28N6O2/c1-18(33)12-13-23-24(27)28-17-29-25(23)32-14-6-8-20(16-32)19-7-5-11-22(15-19)31-26(34)30-21-9-3-2-4-10-21/h2-5,7,9-13,15,17,20H,6,8,14,16H2,1H3,(H2,27,28,29)(H2,30,31,34)/b13-12+
InChIKeyOPYSJCLXAJMWLW-OUKQBFOZSA-N
MW456.55 g/mol
LogP4.69
Rot. Bonds6

About 1-[3-[1-[6-amino-5-[(E)-3-oxobut-1-enyl]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea

1-[3-[1-[6-amino-5-[(E)-3-oxobut-1-enyl]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea (PubChem CID 67986258) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-[3-[1-[6-amino-5-[(E)-3-oxobut-1-enyl]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[1-[6-amino-5-[(E)-3-oxobut-1-enyl]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea
PubChem CID67986258
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name1-[3-[1-[6-amino-5-[(E)-3-oxobut-1-enyl]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea
SMILESCC(=O)/C=C/c1c(N)ncnc1N1CCCC(c2cccc(NC(=O)Nc3ccccc3)c2)C1
InChIInChI=1S/C26H28N6O2/c1-18(33)12-13-23-24(27)28-17-29-25(23)32-14-6-8-20(16-32)19-7-5-11-22(15-19)31-26(34)30-21-9-3-2-4-10-21/h2-5,7,9-13,15,17,20H,6,8,14,16H2,1H3,(H2,27,28,29)(H2,30,31,34)/b13-12+
InChIKeyOPYSJCLXAJMWLW-OUKQBFOZSA-N
XLogP4.69
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 1-[3-[1-[6-amino-5-[(E)-3-oxobut-1-enyl]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[3-[1-[6-amino-5-[(E)-3-oxobut-1-enyl]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea (CID 67986258) is 1-[3-[1-[6-amino-5-[(E)-3-oxobut-1-enyl]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[1-[6-amino-5-[(E)-3-oxobut-1-enyl]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-[1-[6-amino-5-[(E)-3-oxobut-1-enyl]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea is CC(=O)/C=C/c1c(N)ncnc1N1CCCC(c2cccc(NC(=O)Nc3ccccc3)c2)C1.
What is the InChIKey of 1-[3-[1-[6-amino-5-[(E)-3-oxobut-1-enyl]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea?
The InChIKey is OPYSJCLXAJMWLW-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-18(33)12-13-23-24(27)28-17-29-25(23)32-14-6-8-20(16-32)19-7-5-11-22(15-19)31-26(34)30-21-9-3-2-4-10-21/h2-5,7,9-13,15,17,20H,6,8,14,16H2,1H3,(H2,27,28,29)(H2,30,31,34)/b13-12+.
What are the key properties of 1-[3-[1-[6-amino-5-[(E)-3-oxobut-1-enyl]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea?
1-[3-[1-[6-amino-5-[(E)-3-oxobut-1-enyl]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea has a molecular weight of 456.55 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[6-amino-5-[(E)-3-oxobut-1-enyl]pyrimidin-4-yl]piperidin-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 67986258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).