2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-(5-nitroindol-1-yl)pyrimidin-4-yl]carbamic acid

C20H22N6O6 — CID 69042558

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-(5-nitroindol-1-yl)pyrimidin-4-yl]carbamic acid
SMILESCC(C)(C)OC(=O)NCCN(C(=O)O)c1ccnc(-n2ccc3cc([N+](=O)[O-])ccc32)n1
InChIInChI=1S/C20H22N6O6/c1-20(2,3)32-18(27)22-9-11-25(19(28)29)16-6-8-21-17(23-16)24-10-7-13-12-14(26(30)31)4-5-15(13)24/h4-8,10,12H,9,11H2,1-3H3,(H,22,27)(H,28,29)
InChIKeyZQCXPSPSCQKKHQ-UHFFFAOYSA-N
MW442.43 g/mol
LogP3.34
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-(5-nitroindol-1-yl)pyrimidin-4-yl]carbamic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-(5-nitroindol-1-yl)pyrimidin-4-yl]carbamic acid (PubChem CID 69042558) has the molecular formula C20H22N6O6 and a molecular weight of 442.43 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-(5-nitroindol-1-yl)pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-(5-nitroindol-1-yl)pyrimidin-4-yl]carbamic acid
PubChem CID69042558
Molecular FormulaC20H22N6O6
Molecular Weight442.43 g/mol
Exact Mass442.16
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-(5-nitroindol-1-yl)pyrimidin-4-yl]carbamic acid
SMILESCC(C)(C)OC(=O)NCCN(C(=O)O)c1ccnc(-n2ccc3cc([N+](=O)[O-])ccc32)n1
InChIInChI=1S/C20H22N6O6/c1-20(2,3)32-18(27)22-9-11-25(19(28)29)16-6-8-21-17(23-16)24-10-7-13-12-14(26(30)31)4-5-15(13)24/h4-8,10,12H,9,11H2,1-3H3,(H,22,27)(H,28,29)
InChIKeyZQCXPSPSCQKKHQ-UHFFFAOYSA-N
XLogP3.34
TPSA152.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate
CID 129185889
tert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate
CID 172610258
tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate
CID 16736004
1-(2-methylsulfinylpyrimidin-4-yl)-5-nitroindole
CID 135203748
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271
tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate
CID 104626018
tert-butyl 5-nitroindazole-1-carboxylate
CID 11499917
tert-butyl N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]carbamate
CID 121426940
bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate
CID 156689932
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
CID 104933126
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-(5-nitroindol-1-yl)pyrimidin-4-yl]carbamic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-(5-nitroindol-1-yl)pyrimidin-4-yl]carbamic acid (CID 69042558) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-(5-nitroindol-1-yl)pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-(5-nitroindol-1-yl)pyrimidin-4-yl]carbamic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-(5-nitroindol-1-yl)pyrimidin-4-yl]carbamic acid is CC(C)(C)OC(=O)NCCN(C(=O)O)c1ccnc(-n2ccc3cc([N+](=O)[O-])ccc32)n1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-(5-nitroindol-1-yl)pyrimidin-4-yl]carbamic acid?
The InChIKey is ZQCXPSPSCQKKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O6/c1-20(2,3)32-18(27)22-9-11-25(19(28)29)16-6-8-21-17(23-16)24-10-7-13-12-14(26(30)31)4-5-15(13)24/h4-8,10,12H,9,11H2,1-3H3,(H,22,27)(H,28,29).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-(5-nitroindol-1-yl)pyrimidin-4-yl]carbamic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-(5-nitroindol-1-yl)pyrimidin-4-yl]carbamic acid has a molecular weight of 442.43 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-(5-nitroindol-1-yl)pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69042558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).