[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]-[(3R)-3-[(4-ethoxy-5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone

C22H30N6O5 — CID 153387393

IUPAC[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]-[(3R)-3-[(4-ethoxy-5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone
SMILESCCOc1nc(N[C@@H]2CCN(C(=O)c3ccc([N+](=O)[O-])c(OCCN(C)C)c3)C2)ncc1C
InChIInChI=1S/C22H30N6O5/c1-5-32-20-15(2)13-23-22(25-20)24-17-8-9-27(14-17)21(29)16-6-7-18(28(30)31)19(12-16)33-11-10-26(3)4/h6-7,12-13,17H,5,8-11,14H2,1-4H3,(H,23,24,25)/t17-/m1/s1
InChIKeyYIVDQRORXSSZCJ-QGZVFWFLSA-N
MW458.52 g/mol
LogP2.36
Rot. Bonds10

About [3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]-[(3R)-3-[(4-ethoxy-5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone

[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]-[(3R)-3-[(4-ethoxy-5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone (PubChem CID 153387393) has the molecular formula C22H30N6O5 and a molecular weight of 458.52 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]-[(3R)-3-[(4-ethoxy-5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]-[(3R)-3-[(4-ethoxy-5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone
PubChem CID153387393
Molecular FormulaC22H30N6O5
Molecular Weight458.52 g/mol
Exact Mass458.23
IUPAC Name[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]-[(3R)-3-[(4-ethoxy-5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone
SMILESCCOc1nc(N[C@@H]2CCN(C(=O)c3ccc([N+](=O)[O-])c(OCCN(C)C)c3)C2)ncc1C
InChIInChI=1S/C22H30N6O5/c1-5-32-20-15(2)13-23-22(25-20)24-17-8-9-27(14-17)21(29)16-6-7-18(28(30)31)19(12-16)33-11-10-26(3)4/h6-7,12-13,17H,5,8-11,14H2,1-4H3,(H,23,24,25)/t17-/m1/s1
InChIKeyYIVDQRORXSSZCJ-QGZVFWFLSA-N
XLogP2.36
TPSA122.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methanone
CID 151043893
(3-fluoro-4-nitrophenyl)-[(3R)-3-(quinazolin-2-ylamino)pyrrolidin-1-yl]methanone
CID 151968069
methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
CID 113223309
N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314257
3-[2-(dimethylamino)ethoxy]-N-ethyl-4-nitro-N-propylbenzamide
CID 153387403
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 103745555
N,N-dimethyl-2-[[1-[4-(propanoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxamide
CID 147921458
(4-methoxy-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413913
N-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine
CID 62115529
ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate
CID 22380652
[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 104784729
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 119562505

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]-[(3R)-3-[(4-ethoxy-5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]-[(3R)-3-[(4-ethoxy-5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone (CID 153387393) is [3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]-[(3R)-3-[(4-ethoxy-5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]-[(3R)-3-[(4-ethoxy-5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]-[(3R)-3-[(4-ethoxy-5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone is CCOc1nc(N[C@@H]2CCN(C(=O)c3ccc([N+](=O)[O-])c(OCCN(C)C)c3)C2)ncc1C.
What is the InChIKey of [3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]-[(3R)-3-[(4-ethoxy-5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone?
The InChIKey is YIVDQRORXSSZCJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H30N6O5/c1-5-32-20-15(2)13-23-22(25-20)24-17-8-9-27(14-17)21(29)16-6-7-18(28(30)31)19(12-16)33-11-10-26(3)4/h6-7,12-13,17H,5,8-11,14H2,1-4H3,(H,23,24,25)/t17-/m1/s1.
What are the key properties of [3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]-[(3R)-3-[(4-ethoxy-5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone?
[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]-[(3R)-3-[(4-ethoxy-5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone has a molecular weight of 458.52 g/mol, XLogP of 2.36, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]-[(3R)-3-[(4-ethoxy-5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 153387393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).