3-chloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C24H33ClN4O — CID 3438221

IUPAC3-chloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCCc1nc(C)nc(N2CCN(C(=O)C(C)(C)CCl)CC2)c1Cc1ccc(C)cc1
InChIInChI=1S/C24H33ClN4O/c1-6-21-20(15-19-9-7-17(2)8-10-19)22(27-18(3)26-21)28-11-13-29(14-12-28)23(30)24(4,5)16-25/h7-10H,6,11-16H2,1-5H3
InChIKeyHXUKBKAHPKYZIS-UHFFFAOYSA-N
MW429.01 g/mol
LogP4.16
Rot. Bonds6

About 3-chloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one

3-chloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 3438221) has the molecular formula C24H33ClN4O and a molecular weight of 429.01 g/mol. Its IUPAC name is 3-chloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID3438221
Molecular FormulaC24H33ClN4O
Molecular Weight429.01 g/mol
Exact Mass428.23
IUPAC Name3-chloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCCc1nc(C)nc(N2CCN(C(=O)C(C)(C)CCl)CC2)c1Cc1ccc(C)cc1
InChIInChI=1S/C24H33ClN4O/c1-6-21-20(15-19-9-7-17(2)8-10-19)22(27-18(3)26-21)28-11-13-29(14-12-28)23(30)24(4,5)16-25/h7-10H,6,11-16H2,1-5H3
InChIKeyHXUKBKAHPKYZIS-UHFFFAOYSA-N
XLogP4.16
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.01
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 3438221) is 3-chloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one is CCc1nc(C)nc(N2CCN(C(=O)C(C)(C)CCl)CC2)c1Cc1ccc(C)cc1.
What is the InChIKey of 3-chloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is HXUKBKAHPKYZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O/c1-6-21-20(15-19-9-7-17(2)8-10-19)22(27-18(3)26-21)28-11-13-29(14-12-28)23(30)24(4,5)16-25/h7-10H,6,11-16H2,1-5H3.
What are the key properties of 3-chloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
3-chloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 429.01 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 3438221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).