(4-nitrophenyl) N-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]carbamate

C22H22N6O5 — CID 141446829

IUPAC(4-nitrophenyl) N-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]carbamate
SMILESCc1nc(Nc2cccc(NC(=O)Oc3ccc([N+](=O)[O-])cc3)c2)cc(N2CCOCC2)n1
InChIInChI=1S/C22H22N6O5/c1-15-23-20(14-21(24-15)27-9-11-32-12-10-27)25-16-3-2-4-17(13-16)26-22(29)33-19-7-5-18(6-8-19)28(30)31/h2-8,13-14H,9-12H2,1H3,(H,26,29)(H,23,24,25)
InChIKeyBPDCGJQKVBELBT-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.88
Rot. Bonds6

About (4-nitrophenyl) N-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]carbamate

(4-nitrophenyl) N-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]carbamate (PubChem CID 141446829) has the molecular formula C22H22N6O5 and a molecular weight of 450.46 g/mol. Its IUPAC name is (4-nitrophenyl) N-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]carbamate
PubChem CID141446829
Molecular FormulaC22H22N6O5
Molecular Weight450.46 g/mol
Exact Mass450.17
IUPAC Name(4-nitrophenyl) N-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]carbamate
SMILESCc1nc(Nc2cccc(NC(=O)Oc3ccc([N+](=O)[O-])cc3)c2)cc(N2CCOCC2)n1
InChIInChI=1S/C22H22N6O5/c1-15-23-20(14-21(24-15)27-9-11-32-12-10-27)25-16-3-2-4-17(13-16)26-22(29)33-19-7-5-18(6-8-19)28(30)31/h2-8,13-14H,9-12H2,1H3,(H,26,29)(H,23,24,25)
InChIKeyBPDCGJQKVBELBT-UHFFFAOYSA-N
XLogP3.88
TPSA131.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
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

methyl 3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112869947
N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzenesulfonamide
CID 46268131
1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748054
1-cyclohexyl-3-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
CID 70674637
N-(3-chlorophenyl)-2-methyl-6-morpholin-4-ylpyrimidin-4-amine
CID 112869918
2-methyl-6-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 112869941
1-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-3-(4-pyrrolidin-1-ylbutyl)urea
CID 70674867
N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-phenoxyacetamide
CID 122297260
N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-phenoxypropanamide
CID 122297268
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-nitrobenzamide
CID 46267970
methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate
CID 19081261
N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 121074909

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]carbamate (CID 141446829) is (4-nitrophenyl) N-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]carbamate is Cc1nc(Nc2cccc(NC(=O)Oc3ccc([N+](=O)[O-])cc3)c2)cc(N2CCOCC2)n1.
What is the InChIKey of (4-nitrophenyl) N-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]carbamate?
The InChIKey is BPDCGJQKVBELBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5/c1-15-23-20(14-21(24-15)27-9-11-32-12-10-27)25-16-3-2-4-17(13-16)26-22(29)33-19-7-5-18(6-8-19)28(30)31/h2-8,13-14H,9-12H2,1H3,(H,26,29)(H,23,24,25).
What are the key properties of (4-nitrophenyl) N-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]carbamate?
(4-nitrophenyl) N-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]carbamate has a molecular weight of 450.46 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]carbamate is sourced from PubChem (CID 141446829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).