[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methanone

C17H28N6O2 — CID 128984589

IUPAC[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methanone
SMILESCO[C@H]1C[C@@H](C(=O)N2CCN(c3ccnc(N(C)C)n3)CC2)N(C)C1
InChIInChI=1S/C17H28N6O2/c1-20(2)17-18-6-5-15(19-17)22-7-9-23(10-8-22)16(24)14-11-13(25-4)12-21(14)3/h5-6,13-14H,7-12H2,1-4H3/t13-,14-/m0/s1
InChIKeyOGOFVGLQANJUHJ-KBPBESRZSA-N
MW348.45 g/mol
LogP-0.09
Rot. Bonds4

About [4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methanone

[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methanone (PubChem CID 128984589) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is [4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methanone
PubChem CID128984589
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methanone
SMILESCO[C@H]1C[C@@H](C(=O)N2CCN(c3ccnc(N(C)C)n3)CC2)N(C)C1
InChIInChI=1S/C17H28N6O2/c1-20(2)17-18-6-5-15(19-17)22-7-9-23(10-8-22)16(24)14-11-13(25-4)12-21(14)3/h5-6,13-14H,7-12H2,1-4H3/t13-,14-/m0/s1
InChIKeyOGOFVGLQANJUHJ-KBPBESRZSA-N
XLogP-0.09
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methanone
CID 128985019
[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]methanone
CID 128984637
[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]-(4-pyrazin-2-yloxypiperidin-1-yl)methanone
CID 128987459
[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride
CID 120942147
(3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methylpyrrolidine-3-carboxylic acid
CID 114085574
[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-(2-ethyloxan-3-yl)methanone
CID 128995894
1-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 56794216
3-[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]oxypropanoic acid
CID 64830048
2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 154829661
(2R,4R)-4-methoxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
CID 66986168
1-[2-(dimethylamino)pyrimidin-4-yl]piperidine-2-carboxylic acid
CID 64831026
4-[4-(4-aminobutyl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 64829856

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methanone?
The IUPAC name of [4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methanone (CID 128984589) is [4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methanone is CO[C@H]1C[C@@H](C(=O)N2CCN(c3ccnc(N(C)C)n3)CC2)N(C)C1.
What is the InChIKey of [4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methanone?
The InChIKey is OGOFVGLQANJUHJ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-20(2)17-18-6-5-15(19-17)22-7-9-23(10-8-22)16(24)14-11-13(25-4)12-21(14)3/h5-6,13-14H,7-12H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of [4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methanone?
[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methanone has a molecular weight of 348.45 g/mol, XLogP of -0.09, 4 rotatable bonds, 0 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]-[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 128984589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).