9-(3-chlorobenzoyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C22H24ClN5O2 — CID 131639578

IUPAC9-(3-chlorobenzoyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESO=C(c1cccc(Cl)c1)N1CCC2(CC1)CN(c1ncccn1)CC21CCNC1=O
InChIInChI=1S/C22H24ClN5O2/c23-17-4-1-3-16(13-17)18(29)27-11-6-21(7-12-27)14-28(20-25-8-2-9-26-20)15-22(21)5-10-24-19(22)30/h1-4,8-9,13H,5-7,10-12,14-15H2,(H,24,30)
InChIKeyBYFDOWDOJJPTFY-UHFFFAOYSA-N
MW425.92 g/mol
LogP2.38
Rot. Bonds2

About 9-(3-chlorobenzoyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

9-(3-chlorobenzoyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 131639578) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is 9-(3-chlorobenzoyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name9-(3-chlorobenzoyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID131639578
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC Name9-(3-chlorobenzoyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESO=C(c1cccc(Cl)c1)N1CCC2(CC1)CN(c1ncccn1)CC21CCNC1=O
InChIInChI=1S/C22H24ClN5O2/c23-17-4-1-3-16(13-17)18(29)27-11-6-21(7-12-27)14-28(20-25-8-2-9-26-20)15-22(21)5-10-24-19(22)30/h1-4,8-9,13H,5-7,10-12,14-15H2,(H,24,30)
InChIKeyBYFDOWDOJJPTFY-UHFFFAOYSA-N
XLogP2.38
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-4-oxo-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 134073383
(5R)-3-methyl-13-pyrimidin-2-yl-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360396
1-(3-chlorobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433186
(5S)-13-acetyl-9-(4-methoxybenzoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439565
(3-chlorophenyl)-(10,10-difluoro-2-pyrazin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)methanone
CID 155871914
1'-(3-chlorobenzoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 53176932
[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051678
(5R)-9-(furan-2-carbonyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360392
(3-fluorophenyl)-(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 97385423
1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]imidazolidin-2-one
CID 72844062
azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109055810
1'-(3-chlorobenzoyl)-2-morpholin-4-ylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155494593

Frequently Asked Questions

What is the IUPAC name of 9-(3-chlorobenzoyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of 9-(3-chlorobenzoyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 131639578) is 9-(3-chlorobenzoyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for 9-(3-chlorobenzoyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for 9-(3-chlorobenzoyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is O=C(c1cccc(Cl)c1)N1CCC2(CC1)CN(c1ncccn1)CC21CCNC1=O.
What is the InChIKey of 9-(3-chlorobenzoyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is BYFDOWDOJJPTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c23-17-4-1-3-16(13-17)18(29)27-11-6-21(7-12-27)14-28(20-25-8-2-9-26-20)15-22(21)5-10-24-19(22)30/h1-4,8-9,13H,5-7,10-12,14-15H2,(H,24,30).
What are the key properties of 9-(3-chlorobenzoyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
9-(3-chlorobenzoyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 425.92 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chlorobenzoyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 131639578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).