1-[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one

C21H27ClN4O2 — CID 93296593

IUPAC1-[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1cc(Oc2cc(N3CCN(C(=O)C(C)(C)C)[C@H](C)C3)ncn2)ccc1Cl
InChIInChI=1S/C21H27ClN4O2/c1-14-10-16(6-7-17(14)22)28-19-11-18(23-13-24-19)25-8-9-26(15(2)12-25)20(27)21(3,4)5/h6-7,10-11,13,15H,8-9,12H2,1-5H3/t15-/m1/s1
InChIKeyCHSZRNKZZTYVBT-OAHLLOKOSA-N
MW402.93 g/mol
LogP4.31
Rot. Bonds3

About 1-[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one

1-[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 93296593) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 1-[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID93296593
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name1-[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1cc(Oc2cc(N3CCN(C(=O)C(C)(C)C)[C@H](C)C3)ncn2)ccc1Cl
InChIInChI=1S/C21H27ClN4O2/c1-14-10-16(6-7-17(14)22)28-19-11-18(23-13-24-19)25-8-9-26(15(2)12-25)20(27)21(3,4)5/h6-7,10-11,13,15H,8-9,12H2,1-5H3/t15-/m1/s1
InChIKeyCHSZRNKZZTYVBT-OAHLLOKOSA-N
XLogP4.31
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one (CID 93296593) is 1-[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one is Cc1cc(Oc2cc(N3CCN(C(=O)C(C)(C)C)[C@H](C)C3)ncn2)ccc1Cl.
What is the InChIKey of 1-[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is CHSZRNKZZTYVBT-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-14-10-16(6-7-17(14)22)28-19-11-18(23-13-24-19)25-8-9-26(15(2)12-25)20(27)21(3,4)5/h6-7,10-11,13,15H,8-9,12H2,1-5H3/t15-/m1/s1.
What are the key properties of 1-[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 402.93 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 93296593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).