tert-butyl N-[4-[[6-(4-carbamimidoylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamate

C22H24N8O4 — CID 122195094

IUPACtert-butyl N-[4-[[6-(4-carbamimidoylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamate
SMILES[H]/N=C(\N)c1ccc(Nc2ncnc(Nc3ccc(NC(=O)OC(C)(C)C)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H24N8O4/c1-22(2,3)34-21(31)29-16-10-8-15(9-11-16)28-20-17(30(32)33)19(25-12-26-20)27-14-6-4-13(5-7-14)18(23)24/h4-12H,1-3H3,(H3,23,24)(H,29,31)(H2,25,26,27,28)
InChIKeyATBDZWLXTLSQCB-UHFFFAOYSA-N
MW464.49 g/mol
LogP4.50
Rot. Bonds7

About tert-butyl N-[4-[[6-(4-carbamimidoylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamate

tert-butyl N-[4-[[6-(4-carbamimidoylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamate (PubChem CID 122195094) has the molecular formula C22H24N8O4 and a molecular weight of 464.49 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-(4-carbamimidoylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-(4-carbamimidoylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamate
PubChem CID122195094
Molecular FormulaC22H24N8O4
Molecular Weight464.49 g/mol
Exact Mass464.19
IUPAC Nametert-butyl N-[4-[[6-(4-carbamimidoylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamate
SMILES[H]/N=C(\N)c1ccc(Nc2ncnc(Nc3ccc(NC(=O)OC(C)(C)C)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H24N8O4/c1-22(2,3)34-21(31)29-16-10-8-15(9-11-16)28-20-17(30(32)33)19(25-12-26-20)27-14-6-4-13(5-7-14)18(23)24/h4-12H,1-3H3,(H3,23,24)(H,29,31)(H2,25,26,27,28)
InChIKeyATBDZWLXTLSQCB-UHFFFAOYSA-N
XLogP4.50
TPSA181.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-(4-carbamimidoylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[6-(4-carbamimidoylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamate (CID 122195094) is tert-butyl N-[4-[[6-(4-carbamimidoylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[6-(4-carbamimidoylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[6-(4-carbamimidoylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamate is [H]/N=C(\N)c1ccc(Nc2ncnc(Nc3ccc(NC(=O)OC(C)(C)C)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[4-[[6-(4-carbamimidoylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamate?
The InChIKey is ATBDZWLXTLSQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O4/c1-22(2,3)34-21(31)29-16-10-8-15(9-11-16)28-20-17(30(32)33)19(25-12-26-20)27-14-6-4-13(5-7-14)18(23)24/h4-12H,1-3H3,(H3,23,24)(H,29,31)(H2,25,26,27,28).
What are the key properties of tert-butyl N-[4-[[6-(4-carbamimidoylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamate?
tert-butyl N-[4-[[6-(4-carbamimidoylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamate has a molecular weight of 464.49 g/mol, XLogP of 4.50, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[6-(4-carbamimidoylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamate is sourced from PubChem (CID 122195094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).