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

C23H29N9O — CID 122348210

IUPAC[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
SMILESCc1cc(N2CCN(C(=O)c3cccc(-n4cnnn4)c3)CC2)nc(NC2CCCCC2)n1
InChIInChI=1S/C23H29N9O/c1-17-14-21(27-23(25-17)26-19-7-3-2-4-8-19)30-10-12-31(13-11-30)22(33)18-6-5-9-20(15-18)32-16-24-28-29-32/h5-6,9,14-16,19H,2-4,7-8,10-13H2,1H3,(H,25,26,27)
InChIKeyILAHWUGSRZLARX-UHFFFAOYSA-N
MW447.55 g/mol
LogP2.47
Rot. Bonds5

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

[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone (PubChem CID 122348210) has the molecular formula C23H29N9O and a molecular weight of 447.55 g/mol. Its IUPAC name is [4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
PubChem CID122348210
Molecular FormulaC23H29N9O
Molecular Weight447.55 g/mol
Exact Mass447.25
IUPAC Name[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
SMILESCc1cc(N2CCN(C(=O)c3cccc(-n4cnnn4)c3)CC2)nc(NC2CCCCC2)n1
InChIInChI=1S/C23H29N9O/c1-17-14-21(27-23(25-17)26-19-7-3-2-4-8-19)30-10-12-31(13-11-30)22(33)18-6-5-9-20(15-18)32-16-24-28-29-32/h5-6,9,14-16,19H,2-4,7-8,10-13H2,1H3,(H,25,26,27)
InChIKeyILAHWUGSRZLARX-UHFFFAOYSA-N
XLogP2.47
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 50946262
[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 121090271
(4-cyclopentylpiperazin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 128927605
[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 122332371
[4-[2-(cycloheptylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 112923752
1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 121090230
[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 122348235
[3-(methylamino)piperidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 119490146
(4-pyrimidin-2-ylpiperazin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 26519874
[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 122348233
(3S)-1-[3-(tetrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 119113704
1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 121090227

Frequently Asked Questions

What is the IUPAC name of [4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
The IUPAC name of [4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone (CID 122348210) is [4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
The canonical SMILES for [4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone is Cc1cc(N2CCN(C(=O)c3cccc(-n4cnnn4)c3)CC2)nc(NC2CCCCC2)n1.
What is the InChIKey of [4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
The InChIKey is ILAHWUGSRZLARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9O/c1-17-14-21(27-23(25-17)26-19-7-3-2-4-8-19)30-10-12-31(13-11-30)22(33)18-6-5-9-20(15-18)32-16-24-28-29-32/h5-6,9,14-16,19H,2-4,7-8,10-13H2,1H3,(H,25,26,27).
What are the key properties of [4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone has a molecular weight of 447.55 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 122348210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).