2-(9-chlorospiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]-1'-yl)-1-morpholin-4-ylethanone

C21H28ClN5O2 — CID 95803357

IUPAC2-(9-chlorospiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]-1'-yl)-1-morpholin-4-ylethanone
SMILESO=C(CN1CCC2(CC1)Nc1cc(Cl)ccc1C1=NCCCN12)N1CCOCC1
InChIInChI=1S/C21H28ClN5O2/c22-16-2-3-17-18(14-16)24-21(27-7-1-6-23-20(17)27)4-8-25(9-5-21)15-19(28)26-10-12-29-13-11-26/h2-3,14,24H,1,4-13,15H2
InChIKeySSJUYXHQGHTJBX-UHFFFAOYSA-N
MW417.94 g/mol
LogP1.87
Rot. Bonds2

About 2-(9-chlorospiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]-1'-yl)-1-morpholin-4-ylethanone

2-(9-chlorospiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]-1'-yl)-1-morpholin-4-ylethanone (PubChem CID 95803357) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 2-(9-chlorospiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]-1'-yl)-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-(9-chlorospiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]-1'-yl)-1-morpholin-4-ylethanone
PubChem CID95803357
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Name2-(9-chlorospiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]-1'-yl)-1-morpholin-4-ylethanone
SMILESO=C(CN1CCC2(CC1)Nc1cc(Cl)ccc1C1=NCCCN12)N1CCOCC1
InChIInChI=1S/C21H28ClN5O2/c22-16-2-3-17-18(14-16)24-21(27-7-1-6-23-20(17)27)4-8-25(9-5-21)15-19(28)26-10-12-29-13-11-26/h2-3,14,24H,1,4-13,15H2
InChIKeySSJUYXHQGHTJBX-UHFFFAOYSA-N
XLogP1.87
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(9-chlorospiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]-1'-yl)-1-morpholin-4-ylethanone?
The IUPAC name of 2-(9-chlorospiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]-1'-yl)-1-morpholin-4-ylethanone (CID 95803357) is 2-(9-chlorospiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]-1'-yl)-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-(9-chlorospiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]-1'-yl)-1-morpholin-4-ylethanone?
The canonical SMILES for 2-(9-chlorospiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]-1'-yl)-1-morpholin-4-ylethanone is O=C(CN1CCC2(CC1)Nc1cc(Cl)ccc1C1=NCCCN12)N1CCOCC1.
What is the InChIKey of 2-(9-chlorospiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]-1'-yl)-1-morpholin-4-ylethanone?
The InChIKey is SSJUYXHQGHTJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c22-16-2-3-17-18(14-16)24-21(27-7-1-6-23-20(17)27)4-8-25(9-5-21)15-19(28)26-10-12-29-13-11-26/h2-3,14,24H,1,4-13,15H2.
What are the key properties of 2-(9-chlorospiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]-1'-yl)-1-morpholin-4-ylethanone?
2-(9-chlorospiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]-1'-yl)-1-morpholin-4-ylethanone has a molecular weight of 417.94 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-chlorospiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]-1'-yl)-1-morpholin-4-ylethanone is sourced from PubChem (CID 95803357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).