[4-(6-chloro-2-cyclobutylquinazolin-4-yl)piperazin-1-yl]-pyrimidin-5-ylmethanone

C21H21ClN6O — CID 171988066

IUPAC[4-(6-chloro-2-cyclobutylquinazolin-4-yl)piperazin-1-yl]-pyrimidin-5-ylmethanone
SMILESO=C(c1cncnc1)N1CCN(c2nc(C3CCC3)nc3ccc(Cl)cc23)CC1
InChIInChI=1S/C21H21ClN6O/c22-16-4-5-18-17(10-16)20(26-19(25-18)14-2-1-3-14)27-6-8-28(9-7-27)21(29)15-11-23-13-24-12-15/h4-5,10-14H,1-3,6-9H2
InChIKeyPUMOYVLJRGDPBM-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.30
Rot. Bonds3

About [4-(6-chloro-2-cyclobutylquinazolin-4-yl)piperazin-1-yl]-pyrimidin-5-ylmethanone

[4-(6-chloro-2-cyclobutylquinazolin-4-yl)piperazin-1-yl]-pyrimidin-5-ylmethanone (PubChem CID 171988066) has the molecular formula C21H21ClN6O and a molecular weight of 408.89 g/mol. Its IUPAC name is [4-(6-chloro-2-cyclobutylquinazolin-4-yl)piperazin-1-yl]-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name[4-(6-chloro-2-cyclobutylquinazolin-4-yl)piperazin-1-yl]-pyrimidin-5-ylmethanone
PubChem CID171988066
Molecular FormulaC21H21ClN6O
Molecular Weight408.89 g/mol
Exact Mass408.15
IUPAC Name[4-(6-chloro-2-cyclobutylquinazolin-4-yl)piperazin-1-yl]-pyrimidin-5-ylmethanone
SMILESO=C(c1cncnc1)N1CCN(c2nc(C3CCC3)nc3ccc(Cl)cc23)CC1
InChIInChI=1S/C21H21ClN6O/c22-16-4-5-18-17(10-16)20(26-19(25-18)14-2-1-3-14)27-6-8-28(9-7-27)21(29)15-11-23-13-24-12-15/h4-5,10-14H,1-3,6-9H2
InChIKeyPUMOYVLJRGDPBM-UHFFFAOYSA-N
XLogP3.30
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(7-chloro-2-cyclopropylquinazolin-4-yl)piperazin-1-yl]-cyclopropylmethanone
CID 42809373
2-[4-(6-chloro-2-cyclohexylquinazolin-4-yl)piperazin-1-yl]acetaldehyde
CID 87723526
[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 42672698
[4-(7-chloro-2-cyclopropylquinazolin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 42809343
(4-chlorophenyl)-[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42672704
[4-(6-cyclohexyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone
CID 42674111
[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 42672705
[4-(5-cyclohexyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 42803055
[4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-phenylmethanone
CID 46063905
(2-chlorophenyl)-[4-[1-(2-chlorophenyl)-6-cyclohexylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42672695
(3-chlorophenyl)-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 133298621
[4-(4-chlorophenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylquinazolin-6-yl)methanone
CID 71842499

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloro-2-cyclobutylquinazolin-4-yl)piperazin-1-yl]-pyrimidin-5-ylmethanone?
The IUPAC name of [4-(6-chloro-2-cyclobutylquinazolin-4-yl)piperazin-1-yl]-pyrimidin-5-ylmethanone (CID 171988066) is [4-(6-chloro-2-cyclobutylquinazolin-4-yl)piperazin-1-yl]-pyrimidin-5-ylmethanone.
What is the SMILES notation for [4-(6-chloro-2-cyclobutylquinazolin-4-yl)piperazin-1-yl]-pyrimidin-5-ylmethanone?
The canonical SMILES for [4-(6-chloro-2-cyclobutylquinazolin-4-yl)piperazin-1-yl]-pyrimidin-5-ylmethanone is O=C(c1cncnc1)N1CCN(c2nc(C3CCC3)nc3ccc(Cl)cc23)CC1.
What is the InChIKey of [4-(6-chloro-2-cyclobutylquinazolin-4-yl)piperazin-1-yl]-pyrimidin-5-ylmethanone?
The InChIKey is PUMOYVLJRGDPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O/c22-16-4-5-18-17(10-16)20(26-19(25-18)14-2-1-3-14)27-6-8-28(9-7-27)21(29)15-11-23-13-24-12-15/h4-5,10-14H,1-3,6-9H2.
What are the key properties of [4-(6-chloro-2-cyclobutylquinazolin-4-yl)piperazin-1-yl]-pyrimidin-5-ylmethanone?
[4-(6-chloro-2-cyclobutylquinazolin-4-yl)piperazin-1-yl]-pyrimidin-5-ylmethanone has a molecular weight of 408.89 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloro-2-cyclobutylquinazolin-4-yl)piperazin-1-yl]-pyrimidin-5-ylmethanone is sourced from PubChem (CID 171988066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).