6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]-N-(3-imidazol-1-ylpropyl)pyrimidin-4-amine

C18H29N7O — CID 146115726

IUPAC6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]-N-(3-imidazol-1-ylpropyl)pyrimidin-4-amine
SMILESCO[C@H]1C[C@@H](CN(C)C)N(c2cc(NCCCn3ccnc3)ncn2)C1
InChIInChI=1S/C18H29N7O/c1-23(2)11-15-9-16(26-3)12-25(15)18-10-17(21-13-22-18)20-5-4-7-24-8-6-19-14-24/h6,8,10,13-16H,4-5,7,9,11-12H2,1-3H3,(H,20,21,22)/t15-,16-/m0/s1
InChIKeyZOTYGBMKVOHFFT-HOTGVXAUSA-N
MW359.48 g/mol
LogP1.33
Rot. Bonds9

About 6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]-N-(3-imidazol-1-ylpropyl)pyrimidin-4-amine

6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]-N-(3-imidazol-1-ylpropyl)pyrimidin-4-amine (PubChem CID 146115726) has the molecular formula C18H29N7O and a molecular weight of 359.48 g/mol. Its IUPAC name is 6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]-N-(3-imidazol-1-ylpropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]-N-(3-imidazol-1-ylpropyl)pyrimidin-4-amine
PubChem CID146115726
Molecular FormulaC18H29N7O
Molecular Weight359.48 g/mol
Exact Mass359.24
IUPAC Name6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]-N-(3-imidazol-1-ylpropyl)pyrimidin-4-amine
SMILESCO[C@H]1C[C@@H](CN(C)C)N(c2cc(NCCCn3ccnc3)ncn2)C1
InChIInChI=1S/C18H29N7O/c1-23(2)11-15-9-16(26-3)12-25(15)18-10-17(21-13-22-18)20-5-4-7-24-8-6-19-14-24/h6,8,10,13-16H,4-5,7,9,11-12H2,1-3H3,(H,20,21,22)/t15-,16-/m0/s1
InChIKeyZOTYGBMKVOHFFT-HOTGVXAUSA-N
XLogP1.33
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine
CID 80753525
N-(3-imidazol-1-ylpropyl)-6-methylpyrimidin-4-amine
CID 61225498
5-[(dimethylamino)methyl]-1-[6-(propylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 80856273
1-[(2S,4S)-1-[6-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)pyrimidin-4-yl]-4-methoxypyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 154768232
(3R,5R)-5-[(dimethylamino)methyl]-1-[6-[2-(4-methoxy-6-methylpyrimidin-2-yl)ethylamino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 146113334
(3R,5R)-1-[6-[(2,2-difluorocyclopropyl)methylamino]pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 166286004
(3R,5R)-5-[(dimethylamino)methyl]-1-[6-[[3-(methoxymethyl)cyclobutyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 166292020
2-[[6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-(2-phenylethyl)amino]ethanol
CID 146115734
(3R,5R)-5-[(dimethylamino)methyl]-1-[6-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 166285961
N-(3-imidazol-1-ylpropyl)-3,4,5-trimethoxyaniline
CID 61494818
6-N-(3-imidazol-1-ylpropyl)-4-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine
CID 19144273
4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19154189

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]-N-(3-imidazol-1-ylpropyl)pyrimidin-4-amine?
The IUPAC name of 6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]-N-(3-imidazol-1-ylpropyl)pyrimidin-4-amine (CID 146115726) is 6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]-N-(3-imidazol-1-ylpropyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]-N-(3-imidazol-1-ylpropyl)pyrimidin-4-amine?
The canonical SMILES for 6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]-N-(3-imidazol-1-ylpropyl)pyrimidin-4-amine is CO[C@H]1C[C@@H](CN(C)C)N(c2cc(NCCCn3ccnc3)ncn2)C1.
What is the InChIKey of 6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]-N-(3-imidazol-1-ylpropyl)pyrimidin-4-amine?
The InChIKey is ZOTYGBMKVOHFFT-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H29N7O/c1-23(2)11-15-9-16(26-3)12-25(15)18-10-17(21-13-22-18)20-5-4-7-24-8-6-19-14-24/h6,8,10,13-16H,4-5,7,9,11-12H2,1-3H3,(H,20,21,22)/t15-,16-/m0/s1.
What are the key properties of 6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]-N-(3-imidazol-1-ylpropyl)pyrimidin-4-amine?
6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]-N-(3-imidazol-1-ylpropyl)pyrimidin-4-amine has a molecular weight of 359.48 g/mol, XLogP of 1.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]-N-(3-imidazol-1-ylpropyl)pyrimidin-4-amine is sourced from PubChem (CID 146115726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).