[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride

C16H28Cl2N6O2 — CID 120942147

IUPAC[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)N1CCN(c2ccnc(N(C)C)n2)CC1.Cl.Cl
InChIInChI=1S/C16H26N6O2.2ClH/c1-12-14(17-6-11-24-12)15(23)22-9-7-21(8-10-22)13-4-5-18-16(19-13)20(2)3;;/h4-5,12,14,17H,6-11H2,1-3H3;2*1H/t12-,14+;;/m1../s1
InChIKeyOMCAWCJUOMFFAI-DAIKJZOUSA-N
MW407.35 g/mol
LogP0.41
Rot. Bonds3

About [4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride

[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride (PubChem CID 120942147) has the molecular formula C16H28Cl2N6O2 and a molecular weight of 407.35 g/mol. Its IUPAC name is [4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride
PubChem CID120942147
Molecular FormulaC16H28Cl2N6O2
Molecular Weight407.35 g/mol
Exact Mass406.17
IUPAC Name[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)N1CCN(c2ccnc(N(C)C)n2)CC1.Cl.Cl
InChIInChI=1S/C16H26N6O2.2ClH/c1-12-14(17-6-11-24-12)15(23)22-9-7-21(8-10-22)13-4-5-18-16(19-13)20(2)3;;/h4-5,12,14,17H,6-11H2,1-3H3;2*1H/t12-,14+;;/m1../s1
InChIKeyOMCAWCJUOMFFAI-DAIKJZOUSA-N
XLogP0.41
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride?
The IUPAC name of [4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride (CID 120942147) is [4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride.
What is the SMILES notation for [4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride?
The canonical SMILES for [4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride is C[C@H]1OCCN[C@@H]1C(=O)N1CCN(c2ccnc(N(C)C)n2)CC1.Cl.Cl.
What is the InChIKey of [4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride?
The InChIKey is OMCAWCJUOMFFAI-DAIKJZOUSA-N. The full InChI is InChI=1S/C16H26N6O2.2ClH/c1-12-14(17-6-11-24-12)15(23)22-9-7-21(8-10-22)13-4-5-18-16(19-13)20(2)3;;/h4-5,12,14,17H,6-11H2,1-3H3;2*1H/t12-,14+;;/m1../s1.
What are the key properties of [4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride?
[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride has a molecular weight of 407.35 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride is sourced from PubChem (CID 120942147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).