acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea

C31H33N7O3 — CID 142946245

About acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea

acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea (PubChem CID 142946245) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea.

Molecular Properties

• Compound Name: acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea
• PubChem CID: 142946245
• Molecular Formula: C31H33N7O3
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.26
• IUPAC Name: acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea
• SMILES: CC=O.CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(NC(=O)Nc5ccccc5)cc4)n3)cc2)CC1
• InChI: InChI=1S/C29H29N7O2.C2H4O/c1-35-17-19-36(20-18-35)27(37)22-9-13-24(14-10-22)31-28-30-16-15-26(34-28)21-7-11-25(12-8-21)33-29(38)32-23-5-3-2-4-6-23;1-2-3/h2-16H,17-20H2,1H3,(H,30,31,34)(H2,32,33,38);2H,1H3
• InChIKey: XYKANFXHYRYLTP-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 119.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea?

The IUPAC name of acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea (CID 142946245) is acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea.

What is the SMILES notation for acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea?

The canonical SMILES for acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea is CC=O.CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(NC(=O)Nc5ccccc5)cc4)n3)cc2)CC1.

What is the InChIKey of acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea?

The InChIKey is XYKANFXHYRYLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2.C2H4O/c1-35-17-19-36(20-18-35)27(37)22-9-13-24(14-10-22)31-28-30-16-15-26(34-28)21-7-11-25(12-8-21)33-29(38)32-23-5-3-2-4-6-23;1-2-3/h2-16H,17-20H2,1H3,(H,30,31,34)(H2,32,33,38);2H,1H3.

What are the key properties of acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea?

acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea has a molecular weight of 551.65 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 142946245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).