3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C18H22ClN5O — CID 109030442

IUPAC3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1c(Cl)cccc1NCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H22ClN5O/c1-14-15(19)4-2-5-16(14)20-9-6-17(25)23-10-12-24(13-11-23)18-21-7-3-8-22-18/h2-5,7-8,20H,6,9-13H2,1H3
InChIKeyCRVXUDXMZHSUIW-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.59
Rot. Bonds5

About 3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 109030442) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is 3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID109030442
Molecular FormulaC18H22ClN5O
Molecular Weight359.86 g/mol
Exact Mass359.15
IUPAC Name3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1c(Cl)cccc1NCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H22ClN5O/c1-14-15(19)4-2-5-16(14)20-9-6-17(25)23-10-12-24(13-11-23)18-21-7-3-8-22-18/h2-5,7-8,20H,6,9-13H2,1H3
InChIKeyCRVXUDXMZHSUIW-UHFFFAOYSA-N
XLogP2.59
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030439
ethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
CID 109029054
3-chloro-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile
CID 133354950
3-(4-propan-2-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030431
3-(3-chloro-2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109029997
3-(2-methyl-4-nitroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 133354892
3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030474
3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030451
1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 110414748
3-(2,3-dichloroanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 109029351
N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanamide
CID 111207614
2-(3-chloro-2-methylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 17395805

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 109030442) is 3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is Cc1c(Cl)cccc1NCCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is CRVXUDXMZHSUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-14-15(19)4-2-5-16(14)20-9-6-17(25)23-10-12-24(13-11-23)18-21-7-3-8-22-18/h2-5,7-8,20H,6,9-13H2,1H3.
What are the key properties of 3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 359.86 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 109030442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).