[4-[4-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C18H23N5O2 — CID 117094568

IUPAC[4-[4-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3nccc(NCCO)n3)cc2)CC1
InChIInChI=1S/C18H23N5O2/c1-22-9-11-23(12-10-22)18(25)15-4-2-14(3-5-15)17-20-7-6-16(21-17)19-8-13-24/h2-7,24H,8-13H2,1H3,(H,19,20,21)
InChIKeyNNWKQGVTSMLICL-UHFFFAOYSA-N
MW341.42 g/mol
LogP0.94
Rot. Bonds5

About [4-[4-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[4-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 117094568) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is [4-[4-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID117094568
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name[4-[4-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3nccc(NCCO)n3)cc2)CC1
InChIInChI=1S/C18H23N5O2/c1-22-9-11-23(12-10-22)18(25)15-4-2-14(3-5-15)17-20-7-6-16(21-17)19-8-13-24/h2-7,24H,8-13H2,1H3,(H,19,20,21)
InChIKeyNNWKQGVTSMLICL-UHFFFAOYSA-N
XLogP0.94
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-anilinopyrimidin-2-yl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117085240
[4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117079256
N-[(3R)-1-[4-[4-(ethylamino)pyrimidin-2-yl]benzoyl]pyrrolidin-3-yl]acetamide
CID 126429780
(4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)pyrimidin-4-yl]phenyl]methanone
CID 117082688
(4-methylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755354
[4-[4-(1H-benzimidazol-2-ylmethylamino)-6-methylpyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117084999
[4-(3-amino-4-pyridinyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 90205745
4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride
CID 142705499
N-[2-[di(propan-2-yl)amino]ethyl]-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-4-carboxamide
CID 117094329
(2-tert-butyl-4-pyridinyl)-(4-methylpiperazin-1-yl)methanone
CID 4731355
[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 112853813
1-[4-(4-methylpiperazine-1-carbonyl)phenyl]propan-1-one
CID 112721883

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[4-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 117094568) is [4-[4-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[4-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[4-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3nccc(NCCO)n3)cc2)CC1.
What is the InChIKey of [4-[4-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is NNWKQGVTSMLICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-22-9-11-23(12-10-22)18(25)15-4-2-14(3-5-15)17-20-7-6-16(21-17)19-8-13-24/h2-7,24H,8-13H2,1H3,(H,19,20,21).
What are the key properties of [4-[4-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[4-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 341.42 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 117094568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).