[6-(cyclohexylamino)pyrimidin-4-yl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone

C21H36N6O — CID 46178331

IUPAC[6-(cyclohexylamino)pyrimidin-4-yl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone
SMILESCCN(CC)CCN1CCN(C(=O)c2cc(NC3CCCCC3)ncn2)CC1
InChIInChI=1S/C21H36N6O/c1-3-25(4-2)10-11-26-12-14-27(15-13-26)21(28)19-16-20(23-17-22-19)24-18-8-6-5-7-9-18/h16-18H,3-15H2,1-2H3,(H,22,23,24)
InChIKeyIBJBNMKSLPVDEB-UHFFFAOYSA-N
MW388.56 g/mol
LogP2.32
Rot. Bonds8

About [6-(cyclohexylamino)pyrimidin-4-yl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone

[6-(cyclohexylamino)pyrimidin-4-yl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone (PubChem CID 46178331) has the molecular formula C21H36N6O and a molecular weight of 388.56 g/mol. Its IUPAC name is [6-(cyclohexylamino)pyrimidin-4-yl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-(cyclohexylamino)pyrimidin-4-yl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone
PubChem CID46178331
Molecular FormulaC21H36N6O
Molecular Weight388.56 g/mol
Exact Mass388.30
IUPAC Name[6-(cyclohexylamino)pyrimidin-4-yl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone
SMILESCCN(CC)CCN1CCN(C(=O)c2cc(NC3CCCCC3)ncn2)CC1
InChIInChI=1S/C21H36N6O/c1-3-25(4-2)10-11-26-12-14-27(15-13-26)21(28)19-16-20(23-17-22-19)24-18-8-6-5-7-9-18/h16-18H,3-15H2,1-2H3,(H,22,23,24)
InChIKeyIBJBNMKSLPVDEB-UHFFFAOYSA-N
XLogP2.32
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(cyclohexylamino)pyrimidin-4-yl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone?
The IUPAC name of [6-(cyclohexylamino)pyrimidin-4-yl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone (CID 46178331) is [6-(cyclohexylamino)pyrimidin-4-yl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [6-(cyclohexylamino)pyrimidin-4-yl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [6-(cyclohexylamino)pyrimidin-4-yl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone is CCN(CC)CCN1CCN(C(=O)c2cc(NC3CCCCC3)ncn2)CC1.
What is the InChIKey of [6-(cyclohexylamino)pyrimidin-4-yl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone?
The InChIKey is IBJBNMKSLPVDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O/c1-3-25(4-2)10-11-26-12-14-27(15-13-26)21(28)19-16-20(23-17-22-19)24-18-8-6-5-7-9-18/h16-18H,3-15H2,1-2H3,(H,22,23,24).
What are the key properties of [6-(cyclohexylamino)pyrimidin-4-yl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone?
[6-(cyclohexylamino)pyrimidin-4-yl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone has a molecular weight of 388.56 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(cyclohexylamino)pyrimidin-4-yl]-[4-[2-(diethylamino)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 46178331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).