1-[4-[4-(3-ethylmorpholin-4-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea

C26H31IN8O2 — CID 67177693

About 1-[4-[4-(3-ethylmorpholin-4-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea

1-[4-[4-(3-ethylmorpholin-4-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea (PubChem CID 67177693) has the molecular formula C26H31IN8O2 and a molecular weight of 614.49 g/mol. Its IUPAC name is 1-[4-[4-(3-ethylmorpholin-4-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-(3-ethylmorpholin-4-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea
• PubChem CID: 67177693
• Molecular Formula: C26H31IN8O2
• Molecular Weight: 614.49 g/mol
• Exact Mass: 614.16
• IUPAC Name: 1-[4-[4-(3-ethylmorpholin-4-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea
• SMILES: CCC1COCCN1c1nc(-c2ccc(NC(=O)NC(C)I)cc2)nc2c1CCN(c1ncccn1)C2
• InChI: InChI=1S/C26H31IN8O2/c1-3-20-16-37-14-13-35(20)24-21-9-12-34(25-28-10-4-11-29-25)15-22(21)32-23(33-24)18-5-7-19(8-6-18)31-26(36)30-17(2)27/h4-8,10-11,17,20H,3,9,12-16H2,1-2H3,(H2,30,31,36)
• InChIKey: KFLDQFMESMSGOT-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.49
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-ethylmorpholin-4-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea?

The IUPAC name of 1-[4-[4-(3-ethylmorpholin-4-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea (CID 67177693) is 1-[4-[4-(3-ethylmorpholin-4-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea.

What is the SMILES notation for 1-[4-[4-(3-ethylmorpholin-4-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea?

The canonical SMILES for 1-[4-[4-(3-ethylmorpholin-4-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea is CCC1COCCN1c1nc(-c2ccc(NC(=O)NC(C)I)cc2)nc2c1CCN(c1ncccn1)C2.

What is the InChIKey of 1-[4-[4-(3-ethylmorpholin-4-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea?

The InChIKey is KFLDQFMESMSGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31IN8O2/c1-3-20-16-37-14-13-35(20)24-21-9-12-34(25-28-10-4-11-29-25)15-22(21)32-23(33-24)18-5-7-19(8-6-18)31-26(36)30-17(2)27/h4-8,10-11,17,20H,3,9,12-16H2,1-2H3,(H2,30,31,36).

What are the key properties of 1-[4-[4-(3-ethylmorpholin-4-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea?

1-[4-[4-(3-ethylmorpholin-4-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea has a molecular weight of 614.49 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3-ethylmorpholin-4-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea is sourced from PubChem (CID 67177693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).