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

C21H27ClN6O5 — CID 151043893

IUPAC[(3R)-3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methanone
SMILESCCOc1nc(N[C@@H]2CCN(C(=O)c3ccc([N+](=O)[O-])c(OCCN(C)C)c3)C2)ncc1Cl
InChIInChI=1S/C21H27ClN6O5/c1-4-32-19-16(22)12-23-21(25-19)24-15-7-8-27(13-15)20(29)14-5-6-17(28(30)31)18(11-14)33-10-9-26(2)3/h5-6,11-12,15H,4,7-10,13H2,1-3H3,(H,23,24,25)/t15-/m1/s1
InChIKeyMCQWFIJCHSKSJM-OAHLLOKOSA-N
MW478.94 g/mol
LogP2.70
Rot. Bonds10

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

[(3R)-3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methanone (PubChem CID 151043893) has the molecular formula C21H27ClN6O5 and a molecular weight of 478.94 g/mol. Its IUPAC name is [(3R)-3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methanone
PubChem CID151043893
Molecular FormulaC21H27ClN6O5
Molecular Weight478.94 g/mol
Exact Mass478.17
IUPAC Name[(3R)-3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methanone
SMILESCCOc1nc(N[C@@H]2CCN(C(=O)c3ccc([N+](=O)[O-])c(OCCN(C)C)c3)C2)ncc1Cl
InChIInChI=1S/C21H27ClN6O5/c1-4-32-19-16(22)12-23-21(25-19)24-15-7-8-27(13-15)20(29)14-5-6-17(28(30)31)18(11-14)33-10-9-26(2)3/h5-6,11-12,15H,4,7-10,13H2,1-3H3,(H,23,24,25)/t15-/m1/s1
InChIKeyMCQWFIJCHSKSJM-OAHLLOKOSA-N
XLogP2.70
TPSA122.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 52.70
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

[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]-[(3R)-3-[(4-ethoxy-5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone
CID 153387393
N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314257
(3-fluoro-4-nitrophenyl)-[(3R)-3-(quinazolin-2-ylamino)pyrrolidin-1-yl]methanone
CID 151968069
1-[7-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one
CID 151897254
(3R)-3-[(5-chloro-4-cyclopropyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid
CID 175353031
(3R)-3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbaldehyde
CID 175112617
N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]but-2-ynamide
CID 153314142
N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide
CID 155764953
(5-amino-2-pyridinyl)-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone
CID 147235702
N-[5-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-pyridinyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enamide
CID 156755904
(3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900747
3-[2-(dimethylamino)ethoxy]-N-ethyl-4-nitro-N-propylbenzamide
CID 153387403

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methanone?
The IUPAC name of [(3R)-3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methanone (CID 151043893) is [(3R)-3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methanone.
What is the SMILES notation for [(3R)-3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methanone?
The canonical SMILES for [(3R)-3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methanone is CCOc1nc(N[C@@H]2CCN(C(=O)c3ccc([N+](=O)[O-])c(OCCN(C)C)c3)C2)ncc1Cl.
What is the InChIKey of [(3R)-3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methanone?
The InChIKey is MCQWFIJCHSKSJM-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27ClN6O5/c1-4-32-19-16(22)12-23-21(25-19)24-15-7-8-27(13-15)20(29)14-5-6-17(28(30)31)18(11-14)33-10-9-26(2)3/h5-6,11-12,15H,4,7-10,13H2,1-3H3,(H,23,24,25)/t15-/m1/s1.
What are the key properties of [(3R)-3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methanone?
[(3R)-3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methanone has a molecular weight of 478.94 g/mol, XLogP of 2.70, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methanone is sourced from PubChem (CID 151043893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).