N-(3-chlorophenyl)-4-oxo-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide

C22H25ClN6O2 — CID 134073383

IUPACN-(3-chlorophenyl)-4-oxo-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCC2(CC1)CN(c1ncccn1)CC21CCNC1=O
InChIInChI=1S/C22H25ClN6O2/c23-16-3-1-4-17(13-16)27-20(31)28-11-6-21(7-12-28)14-29(19-25-8-2-9-26-19)15-22(21)5-10-24-18(22)30/h1-4,8-9,13H,5-7,10-12,14-15H2,(H,24,30)(H,27,31)
InChIKeyIKBBWTNBLXEPAA-UHFFFAOYSA-N
MW440.94 g/mol
LogP2.77
Rot. Bonds2

About N-(3-chlorophenyl)-4-oxo-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide

N-(3-chlorophenyl)-4-oxo-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide (PubChem CID 134073383) has the molecular formula C22H25ClN6O2 and a molecular weight of 440.94 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-oxo-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-oxo-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
PubChem CID134073383
Molecular FormulaC22H25ClN6O2
Molecular Weight440.94 g/mol
Exact Mass440.17
IUPAC NameN-(3-chlorophenyl)-4-oxo-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCC2(CC1)CN(c1ncccn1)CC21CCNC1=O
InChIInChI=1S/C22H25ClN6O2/c23-16-3-1-4-17(13-16)27-20(31)28-11-6-21(7-12-28)14-29(19-25-8-2-9-26-19)15-22(21)5-10-24-18(22)30/h1-4,8-9,13H,5-7,10-12,14-15H2,(H,24,30)(H,27,31)
InChIKeyIKBBWTNBLXEPAA-UHFFFAOYSA-N
XLogP2.77
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-(3-chlorobenzoyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131639578
N-(3-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 646916
N-(3-chlorophenyl)-4-hydroxy-4-methylpiperidine-1-carboxamide
CID 23071915
(5R)-N-(3-methoxyphenyl)-4-oxo-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 97410326
N-(3-chlorophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide;hydrochloride
CID 169490415
4-tert-butyl-N-(3-chlorophenyl)-4-hydroxypiperidine-1-carboxamide
CID 23071803
1-N-(3-chlorophenyl)-4-N-(2-methyl-3-pyridinyl)piperazine-1,4-dicarboxamide
CID 167975602
2-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397197
N-(3-chlorophenyl)-4-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carboxamide
CID 53019972
N-(3-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carboxamide
CID 5215586
4-N-(3-chlorophenyl)-1-N-methylpiperazine-1,4-dicarboxamide
CID 23932887
1-[(3-chlorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63145655

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-oxo-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-oxo-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide (CID 134073383) is N-(3-chlorophenyl)-4-oxo-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-oxo-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-oxo-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide is O=C(Nc1cccc(Cl)c1)N1CCC2(CC1)CN(c1ncccn1)CC21CCNC1=O.
What is the InChIKey of N-(3-chlorophenyl)-4-oxo-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide?
The InChIKey is IKBBWTNBLXEPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c23-16-3-1-4-17(13-16)27-20(31)28-11-6-21(7-12-28)14-29(19-25-8-2-9-26-19)15-22(21)5-10-24-18(22)30/h1-4,8-9,13H,5-7,10-12,14-15H2,(H,24,30)(H,27,31).
What are the key properties of N-(3-chlorophenyl)-4-oxo-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide?
N-(3-chlorophenyl)-4-oxo-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide has a molecular weight of 440.94 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-oxo-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide is sourced from PubChem (CID 134073383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).