2-chloropyrimidine;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea

C46H53ClN16O4 — CID 159846134

About 2-chloropyrimidine;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea

2-chloropyrimidine;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea (PubChem CID 159846134) has the molecular formula C46H53ClN16O4 and a molecular weight of 929.49 g/mol. Its IUPAC name is 2-chloropyrimidine;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 2-chloropyrimidine;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea
• PubChem CID: 159846134
• Molecular Formula: C46H53ClN16O4
• Molecular Weight: 929.49 g/mol
• Exact Mass: 928.41
• IUPAC Name: 2-chloropyrimidine;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(c2ncccn2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CNC3)cc1.Clc1ncccn1
• InChI: InChI=1S/C23H26N8O2.C19H24N6O2.C4H3ClN2/c1-2-24-23(32)27-17-6-4-16(5-7-17)20-28-19-15-31(22-25-8-3-9-26-22)14-18(19)21(29-20)30-10-12-33-13-11-30;1-2-21-19(26)22-14-5-3-13(4-6-14)17-23-16-12-20-11-15(16)18(24-17)25-7-9-27-10-8-25;5-4-6-2-1-3-7-4/h3-9H,2,10-15H2,1H3,(H2,24,27,32);3-6,20H,2,7-12H2,1H3,(H2,21,22,26);1-3H
• InChIKey: NPIBLWCCAFGTGJ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 225.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.49
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-chloropyrimidine;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea?

The IUPAC name of 2-chloropyrimidine;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea (CID 159846134) is 2-chloropyrimidine;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea.

What is the SMILES notation for 2-chloropyrimidine;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea?

The canonical SMILES for 2-chloropyrimidine;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(c2ncccn2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CNC3)cc1.Clc1ncccn1.

What is the InChIKey of 2-chloropyrimidine;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea?

The InChIKey is NPIBLWCCAFGTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2.C19H24N6O2.C4H3ClN2/c1-2-24-23(32)27-17-6-4-16(5-7-17)20-28-19-15-31(22-25-8-3-9-26-22)14-18(19)21(29-20)30-10-12-33-13-11-30;1-2-21-19(26)22-14-5-3-13(4-6-14)17-23-16-12-20-11-15(16)18(24-17)25-7-9-27-10-8-25;5-4-6-2-1-3-7-4/h3-9H,2,10-15H2,1H3,(H2,24,27,32);3-6,20H,2,7-12H2,1H3,(H2,21,22,26);1-3H.

What are the key properties of 2-chloropyrimidine;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea?

2-chloropyrimidine;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea has a molecular weight of 929.49 g/mol, XLogP of 5.29, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloropyrimidine;1-ethyl-3-[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 159846134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).