bis[2-[3-(2-aminopyrimidin-5-yl)cyclopentyl]-4-nitrophenyl] carbonate

C31H30N8O7 — CID 177305894

IUPACbis[2-[3-(2-aminopyrimidin-5-yl)cyclopentyl]-4-nitrophenyl] carbonate
SMILESNc1ncc(C2CCC(c3cc([N+](=O)[O-])ccc3OC(=O)Oc3ccc([N+](=O)[O-])cc3C3CCC(c4cnc(N)nc4)C3)C2)cn1
InChIInChI=1S/C31H30N8O7/c32-29-34-13-21(14-35-29)17-1-3-19(9-17)25-11-23(38(41)42)5-7-27(25)45-31(40)46-28-8-6-24(39(43)44)12-26(28)20-4-2-18(10-20)22-15-36-30(33)37-16-22/h5-8,11-20H,1-4,9-10H2,(H2,32,34,35)(H2,33,36,37)
InChIKeyBLAPHGSEOGJOBK-UHFFFAOYSA-N
MW626.63 g/mol
LogP5.93
Rot. Bonds8

About bis[2-[3-(2-aminopyrimidin-5-yl)cyclopentyl]-4-nitrophenyl] carbonate

bis[2-[3-(2-aminopyrimidin-5-yl)cyclopentyl]-4-nitrophenyl] carbonate (PubChem CID 177305894) has the molecular formula C31H30N8O7 and a molecular weight of 626.63 g/mol. Its IUPAC name is bis[2-[3-(2-aminopyrimidin-5-yl)cyclopentyl]-4-nitrophenyl] carbonate.

Molecular Properties

Compound Namebis[2-[3-(2-aminopyrimidin-5-yl)cyclopentyl]-4-nitrophenyl] carbonate
PubChem CID177305894
Molecular FormulaC31H30N8O7
Molecular Weight626.63 g/mol
Exact Mass626.22
IUPAC Namebis[2-[3-(2-aminopyrimidin-5-yl)cyclopentyl]-4-nitrophenyl] carbonate
SMILESNc1ncc(C2CCC(c3cc([N+](=O)[O-])ccc3OC(=O)Oc3ccc([N+](=O)[O-])cc3C3CCC(c4cnc(N)nc4)C3)C2)cn1
InChIInChI=1S/C31H30N8O7/c32-29-34-13-21(14-35-29)17-1-3-19(9-17)25-11-23(38(41)42)5-7-27(25)45-31(40)46-28-8-6-24(39(43)44)12-26(28)20-4-2-18(10-20)22-15-36-30(33)37-16-22/h5-8,11-20H,1-4,9-10H2,(H2,32,34,35)(H2,33,36,37)
InChIKeyBLAPHGSEOGJOBK-UHFFFAOYSA-N
XLogP5.93
TPSA225.41 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.63
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(1-benzylpiperidin-4-yl)-4-nitrophenyl] carbonate
CID 176894862
bis[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)-4-nitrophenyl] carbonate
CID 22499824
5-nitro-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 14297058
bis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate
CID 141323190
2-cyclopropyl-4-nitrophenol
CID 58858109
bis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate
CID 141265764
2-cyclopentyl-4-nitroaniline
CID 68656772
bis[2-(chloromethyl)-4-nitrophenyl] carbonate
CID 87463333
methyl 2-cyclopropyl-4-nitrobenzoate
CID 71252214
trans-bis(2-fluoro-4-nitrophenyl) (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 156761766
(4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate
CID 177160396
[2-(1,3-dithiolan-2-yl)-4-nitrophenyl] 5-nitrofuran-2-carboxylate
CID 2743450

Frequently Asked Questions

What is the IUPAC name of bis[2-[3-(2-aminopyrimidin-5-yl)cyclopentyl]-4-nitrophenyl] carbonate?
The IUPAC name of bis[2-[3-(2-aminopyrimidin-5-yl)cyclopentyl]-4-nitrophenyl] carbonate (CID 177305894) is bis[2-[3-(2-aminopyrimidin-5-yl)cyclopentyl]-4-nitrophenyl] carbonate.
What is the SMILES notation for bis[2-[3-(2-aminopyrimidin-5-yl)cyclopentyl]-4-nitrophenyl] carbonate?
The canonical SMILES for bis[2-[3-(2-aminopyrimidin-5-yl)cyclopentyl]-4-nitrophenyl] carbonate is Nc1ncc(C2CCC(c3cc([N+](=O)[O-])ccc3OC(=O)Oc3ccc([N+](=O)[O-])cc3C3CCC(c4cnc(N)nc4)C3)C2)cn1.
What is the InChIKey of bis[2-[3-(2-aminopyrimidin-5-yl)cyclopentyl]-4-nitrophenyl] carbonate?
The InChIKey is BLAPHGSEOGJOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O7/c32-29-34-13-21(14-35-29)17-1-3-19(9-17)25-11-23(38(41)42)5-7-27(25)45-31(40)46-28-8-6-24(39(43)44)12-26(28)20-4-2-18(10-20)22-15-36-30(33)37-16-22/h5-8,11-20H,1-4,9-10H2,(H2,32,34,35)(H2,33,36,37).
What are the key properties of bis[2-[3-(2-aminopyrimidin-5-yl)cyclopentyl]-4-nitrophenyl] carbonate?
bis[2-[3-(2-aminopyrimidin-5-yl)cyclopentyl]-4-nitrophenyl] carbonate has a molecular weight of 626.63 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[3-(2-aminopyrimidin-5-yl)cyclopentyl]-4-nitrophenyl] carbonate is sourced from PubChem (CID 177305894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).