(E)-4-(3-ethyl-3-methylcyclobutyl)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]but-2-enamide

C26H33N5O2 — CID 144642638

IUPAC(E)-4-(3-ethyl-3-methylcyclobutyl)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]but-2-enamide
SMILESCCN1Cc2cnc(C)nc2N(c2cccc(NC(=O)/C=C/CC3CC(C)(CC)C3)c2)C1=O
InChIInChI=1S/C26H33N5O2/c1-5-26(4)14-19(15-26)9-7-12-23(32)29-21-10-8-11-22(13-21)31-24-20(16-27-18(3)28-24)17-30(6-2)25(31)33/h7-8,10-13,16,19H,5-6,9,14-15,17H2,1-4H3,(H,29,32)/b12-7+
InChIKeyZDAJLAHBNYFFCU-KPKJPENVSA-N
MW447.58 g/mol
LogP5.59
Rot. Bonds7

About (E)-4-(3-ethyl-3-methylcyclobutyl)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]but-2-enamide

(E)-4-(3-ethyl-3-methylcyclobutyl)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]but-2-enamide (PubChem CID 144642638) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is (E)-4-(3-ethyl-3-methylcyclobutyl)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(3-ethyl-3-methylcyclobutyl)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]but-2-enamide
PubChem CID144642638
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name(E)-4-(3-ethyl-3-methylcyclobutyl)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]but-2-enamide
SMILESCCN1Cc2cnc(C)nc2N(c2cccc(NC(=O)/C=C/CC3CC(C)(CC)C3)c2)C1=O
InChIInChI=1S/C26H33N5O2/c1-5-26(4)14-19(15-26)9-7-12-23(32)29-21-10-8-11-22(13-21)31-24-20(16-27-18(3)28-24)17-30(6-2)25(31)33/h7-8,10-13,16,19H,5-6,9,14-15,17H2,1-4H3,(H,29,32)/b12-7+
InChIKeyZDAJLAHBNYFFCU-KPKJPENVSA-N
XLogP5.59
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-(3-ethyl-3-methylcyclobutyl)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-ethyl-3-methylcyclobutyl)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]but-2-enamide?
The IUPAC name of (E)-4-(3-ethyl-3-methylcyclobutyl)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]but-2-enamide (CID 144642638) is (E)-4-(3-ethyl-3-methylcyclobutyl)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(3-ethyl-3-methylcyclobutyl)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]but-2-enamide?
The canonical SMILES for (E)-4-(3-ethyl-3-methylcyclobutyl)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]but-2-enamide is CCN1Cc2cnc(C)nc2N(c2cccc(NC(=O)/C=C/CC3CC(C)(CC)C3)c2)C1=O.
What is the InChIKey of (E)-4-(3-ethyl-3-methylcyclobutyl)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]but-2-enamide?
The InChIKey is ZDAJLAHBNYFFCU-KPKJPENVSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-5-26(4)14-19(15-26)9-7-12-23(32)29-21-10-8-11-22(13-21)31-24-20(16-27-18(3)28-24)17-30(6-2)25(31)33/h7-8,10-13,16,19H,5-6,9,14-15,17H2,1-4H3,(H,29,32)/b12-7+.
What are the key properties of (E)-4-(3-ethyl-3-methylcyclobutyl)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]but-2-enamide?
(E)-4-(3-ethyl-3-methylcyclobutyl)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]but-2-enamide has a molecular weight of 447.58 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-ethyl-3-methylcyclobutyl)-N-[3-(3-ethyl-7-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]but-2-enamide is sourced from PubChem (CID 144642638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).