[6-(4-chloro-3-methylphenyl)pyrimidin-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone

C18H21ClN4O — CID 144544678

IUPAC[6-(4-chloro-3-methylphenyl)pyrimidin-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
SMILESCc1cc(-c2cc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)ncn2)ccc1Cl
InChIInChI=1S/C18H21ClN4O/c1-11-6-14(4-5-15(11)19)16-7-17(21-10-20-16)18(24)23-8-12(2)22-13(3)9-23/h4-7,10,12-13,22H,8-9H2,1-3H3/t12-,13+
InChIKeyXDUCZRYFDMFCIR-BETUJISGSA-N
MW344.85 g/mol
LogP2.93
Rot. Bonds2

About [6-(4-chloro-3-methylphenyl)pyrimidin-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone

[6-(4-chloro-3-methylphenyl)pyrimidin-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 144544678) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is [6-(4-chloro-3-methylphenyl)pyrimidin-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-(4-chloro-3-methylphenyl)pyrimidin-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID144544678
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC Name[6-(4-chloro-3-methylphenyl)pyrimidin-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
SMILESCc1cc(-c2cc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)ncn2)ccc1Cl
InChIInChI=1S/C18H21ClN4O/c1-11-6-14(4-5-15(11)19)16-7-17(21-10-20-16)18(24)23-8-12(2)22-13(3)9-23/h4-7,10,12-13,22H,8-9H2,1-3H3/t12-,13+
InChIKeyXDUCZRYFDMFCIR-BETUJISGSA-N
XLogP2.93
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [6-(4-chloro-3-methylphenyl)pyrimidin-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone with MolForge

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Related Compounds

[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 123984314
(4-aminopiperidin-1-yl)-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]methanone
CID 71292463
(2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63872143
(3,5-dimethylpiperazin-1-yl)-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 119564341
(5-chloropyrimidin-4-yl)-[(3S,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 124614011
(3,5-dimethylpiperazin-1-yl)-pyridin-2-ylmethanone;dihydrochloride
CID 119564691
methyl 6-(3-chloro-4-methylphenyl)pyrimidine-4-carboxylate
CID 67218962
(4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 113397126
6-(3,4-dichlorophenyl)-N-(1-piperidin-4-ylethyl)pyrimidine-4-carboxamide
CID 71292443
(3,5-dimethylpiperazin-1-yl)-(1-methylimidazol-4-yl)methanone
CID 20703295
(2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63863883
4-[6-(3,4-dichlorophenyl)pyrimidine-4-carbonyl]-1-(oxan-4-ylmethyl)piperazin-2-one
CID 71282679

Frequently Asked Questions

What is the IUPAC name of [6-(4-chloro-3-methylphenyl)pyrimidin-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [6-(4-chloro-3-methylphenyl)pyrimidin-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone (CID 144544678) is [6-(4-chloro-3-methylphenyl)pyrimidin-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [6-(4-chloro-3-methylphenyl)pyrimidin-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [6-(4-chloro-3-methylphenyl)pyrimidin-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone is Cc1cc(-c2cc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)ncn2)ccc1Cl.
What is the InChIKey of [6-(4-chloro-3-methylphenyl)pyrimidin-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is XDUCZRYFDMFCIR-BETUJISGSA-N. The full InChI is InChI=1S/C18H21ClN4O/c1-11-6-14(4-5-15(11)19)16-7-17(21-10-20-16)18(24)23-8-12(2)22-13(3)9-23/h4-7,10,12-13,22H,8-9H2,1-3H3/t12-,13+.
What are the key properties of [6-(4-chloro-3-methylphenyl)pyrimidin-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?
[6-(4-chloro-3-methylphenyl)pyrimidin-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 344.85 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chloro-3-methylphenyl)pyrimidin-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 144544678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).