4,6-dimethoxy-2-[(3S)-3-methylpiperazin-1-yl]pyrimidine

C11H18N4O2 — CID 96913861

IUPAC4,6-dimethoxy-2-[(3S)-3-methylpiperazin-1-yl]pyrimidine
SMILESCOc1cc(OC)nc(N2CCN[C@@H](C)C2)n1
InChIInChI=1S/C11H18N4O2/c1-8-7-15(5-4-12-8)11-13-9(16-2)6-10(14-11)17-3/h6,8,12H,4-5,7H2,1-3H3/t8-/m0/s1
InChIKeyNWIYTYXSXFJRST-QMMMGPOBSA-N
MW238.29 g/mol
LogP0.29
Rot. Bonds3

About 4,6-dimethoxy-2-[(3S)-3-methylpiperazin-1-yl]pyrimidine

4,6-dimethoxy-2-[(3S)-3-methylpiperazin-1-yl]pyrimidine (PubChem CID 96913861) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4,6-dimethoxy-2-[(3S)-3-methylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4,6-dimethoxy-2-[(3S)-3-methylpiperazin-1-yl]pyrimidine
PubChem CID96913861
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name4,6-dimethoxy-2-[(3S)-3-methylpiperazin-1-yl]pyrimidine
SMILESCOc1cc(OC)nc(N2CCN[C@@H](C)C2)n1
InChIInChI=1S/C11H18N4O2/c1-8-7-15(5-4-12-8)11-13-9(16-2)6-10(14-11)17-3/h6,8,12H,4-5,7H2,1-3H3/t8-/m0/s1
InChIKeyNWIYTYXSXFJRST-QMMMGPOBSA-N
XLogP0.29
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxy-2-[(3S)-3-methylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4,6-dimethoxy-2-[(3S)-3-methylpiperazin-1-yl]pyrimidine (CID 96913861) is 4,6-dimethoxy-2-[(3S)-3-methylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4,6-dimethoxy-2-[(3S)-3-methylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4,6-dimethoxy-2-[(3S)-3-methylpiperazin-1-yl]pyrimidine is COc1cc(OC)nc(N2CCN[C@@H](C)C2)n1.
What is the InChIKey of 4,6-dimethoxy-2-[(3S)-3-methylpiperazin-1-yl]pyrimidine?
The InChIKey is NWIYTYXSXFJRST-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-8-7-15(5-4-12-8)11-13-9(16-2)6-10(14-11)17-3/h6,8,12H,4-5,7H2,1-3H3/t8-/m0/s1.
What are the key properties of 4,6-dimethoxy-2-[(3S)-3-methylpiperazin-1-yl]pyrimidine?
4,6-dimethoxy-2-[(3S)-3-methylpiperazin-1-yl]pyrimidine has a molecular weight of 238.29 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-2-[(3S)-3-methylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 96913861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).