[(3S)-3-ethylmorpholin-4-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone

C17H27N5O2 — CID 70714769

IUPAC[(3S)-3-ethylmorpholin-4-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
SMILESCC[C@H]1COCCN1C(=O)c1cnc(N2CCN(C)CC2)nc1C
InChIInChI=1S/C17H27N5O2/c1-4-14-12-24-10-9-22(14)16(23)15-11-18-17(19-13(15)2)21-7-5-20(3)6-8-21/h11,14H,4-10,12H2,1-3H3/t14-/m0/s1
InChIKeyMAOKGLSRCZAETQ-AWEZNQCLSA-N
MW333.44 g/mol
LogP0.79
Rot. Bonds3

About [(3S)-3-ethylmorpholin-4-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone

[(3S)-3-ethylmorpholin-4-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone (PubChem CID 70714769) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is [(3S)-3-ethylmorpholin-4-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-ethylmorpholin-4-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
PubChem CID70714769
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name[(3S)-3-ethylmorpholin-4-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
SMILESCC[C@H]1COCCN1C(=O)c1cnc(N2CCN(C)CC2)nc1C
InChIInChI=1S/C17H27N5O2/c1-4-14-12-24-10-9-22(14)16(23)15-11-18-17(19-13(15)2)21-7-5-20(3)6-8-21/h11,14H,4-10,12H2,1-3H3/t14-/m0/s1
InChIKeyMAOKGLSRCZAETQ-AWEZNQCLSA-N
XLogP0.79
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-ethylmorpholin-4-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The IUPAC name of [(3S)-3-ethylmorpholin-4-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone (CID 70714769) is [(3S)-3-ethylmorpholin-4-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(3S)-3-ethylmorpholin-4-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The canonical SMILES for [(3S)-3-ethylmorpholin-4-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone is CC[C@H]1COCCN1C(=O)c1cnc(N2CCN(C)CC2)nc1C.
What is the InChIKey of [(3S)-3-ethylmorpholin-4-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The InChIKey is MAOKGLSRCZAETQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-4-14-12-24-10-9-22(14)16(23)15-11-18-17(19-13(15)2)21-7-5-20(3)6-8-21/h11,14H,4-10,12H2,1-3H3/t14-/m0/s1.
What are the key properties of [(3S)-3-ethylmorpholin-4-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
[(3S)-3-ethylmorpholin-4-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone has a molecular weight of 333.44 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-ethylmorpholin-4-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 70714769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).