[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone

C24H25N9O2 — CID 122346676

IUPAC[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4cccc(-n5cnnn5)c4)CC3)n2)cc1
InChIInChI=1S/C24H25N9O2/c1-17-14-22(27-19-6-8-21(35-2)9-7-19)28-24(26-17)32-12-10-31(11-13-32)23(34)18-4-3-5-20(15-18)33-16-25-29-30-33/h3-9,14-16H,10-13H2,1-2H3,(H,26,27,28)
InChIKeyCWXDLFTZZZUKCS-UHFFFAOYSA-N
MW471.53 g/mol
LogP2.48
Rot. Bonds6

About [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone

[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone (PubChem CID 122346676) has the molecular formula C24H25N9O2 and a molecular weight of 471.53 g/mol. Its IUPAC name is [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
PubChem CID122346676
Molecular FormulaC24H25N9O2
Molecular Weight471.53 g/mol
Exact Mass471.21
IUPAC Name[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4cccc(-n5cnnn5)c4)CC3)n2)cc1
InChIInChI=1S/C24H25N9O2/c1-17-14-22(27-19-6-8-21(35-2)9-7-19)28-24(26-17)32-12-10-31(11-13-32)23(34)18-4-3-5-20(15-18)33-16-25-29-30-33/h3-9,14-16H,10-13H2,1-2H3,(H,26,27,28)
InChIKeyCWXDLFTZZZUKCS-UHFFFAOYSA-N
XLogP2.48
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

furan-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346635
1,3-benzodioxol-5-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 16809099
(2,4-dimethoxyphenyl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477666
[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 122346612
[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 122332371
(4-pyrimidin-2-ylpiperazin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 26519874
[4-(3-methoxyphenyl)piperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 38573728
1-benzofuran-2-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346598
(4-bromothiophen-2-yl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346657
1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone
CID 18566510
cyclohexyl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477448
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 121031969

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
The IUPAC name of [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone (CID 122346676) is [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
The canonical SMILES for [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone is COc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4cccc(-n5cnnn5)c4)CC3)n2)cc1.
What is the InChIKey of [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
The InChIKey is CWXDLFTZZZUKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N9O2/c1-17-14-22(27-19-6-8-21(35-2)9-7-19)28-24(26-17)32-12-10-31(11-13-32)23(34)18-4-3-5-20(15-18)33-16-25-29-30-33/h3-9,14-16H,10-13H2,1-2H3,(H,26,27,28).
What are the key properties of [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone has a molecular weight of 471.53 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 122346676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).