4-[1,2-bis(benzotriazol-1-yl)-2-morpholin-4-ylethyl]morpholine;4-[7-(2-fluoro-5-nitrophenyl)imidazo[1,2-a]pyrimidin-3-yl]morpholine;4-(2-fluoro-5-nitrophenyl)pyrimidin-2-amine

C48H47F2N17O7 — CID 162254524

IUPAC4-[1,2-bis(benzotriazol-1-yl)-2-morpholin-4-ylethyl]morpholine;4-[7-(2-fluoro-5-nitrophenyl)imidazo[1,2-a]pyrimidin-3-yl]morpholine;4-(2-fluoro-5-nitrophenyl)pyrimidin-2-amine
SMILESNc1nccc(-c2cc([N+](=O)[O-])ccc2F)n1.O=[N+]([O-])c1ccc(F)c(-c2ccn3c(N4CCOCC4)cnc3n2)c1.c1ccc2c(c1)nnn2C(C(N1CCOCC1)n1nnc2ccccc21)N1CCOCC1
InChIInChI=1S/C22H26N8O2.C16H14FN5O3.C10H7FN4O2/c1-3-7-19-17(5-1)23-25-29(19)21(27-9-13-31-14-10-27)22(28-11-15-32-16-12-28)30-20-8-4-2-6-18(20)24-26-30;17-13-2-1-11(22(23)24)9-12(13)14-3-4-21-15(10-18-16(21)19-14)20-5-7-25-8-6-20;11-8-2-1-6(15(16)17)5-7(8)9-3-4-13-10(12)14-9/h1-8,21-22H,9-16H2;1-4,9-10H,5-8H2;1-5H,(H2,12,13,14)
InChIKeyZYKOUCBZJXCCRQ-UHFFFAOYSA-N
MW1012.01 g/mol
LogP5.59
Rot. Bonds10

About 4-[1,2-bis(benzotriazol-1-yl)-2-morpholin-4-ylethyl]morpholine;4-[7-(2-fluoro-5-nitrophenyl)imidazo[1,2-a]pyrimidin-3-yl]morpholine;4-(2-fluoro-5-nitrophenyl)pyrimidin-2-amine

4-[1,2-bis(benzotriazol-1-yl)-2-morpholin-4-ylethyl]morpholine;4-[7-(2-fluoro-5-nitrophenyl)imidazo[1,2-a]pyrimidin-3-yl]morpholine;4-(2-fluoro-5-nitrophenyl)pyrimidin-2-amine (PubChem CID 162254524) has the molecular formula C48H47F2N17O7 and a molecular weight of 1012.01 g/mol. Its IUPAC name is 4-[1,2-bis(benzotriazol-1-yl)-2-morpholin-4-ylethyl]morpholine;4-[7-(2-fluoro-5-nitrophenyl)imidazo[1,2-a]pyrimidin-3-yl]morpholine;4-(2-fluoro-5-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1,2-bis(benzotriazol-1-yl)-2-morpholin-4-ylethyl]morpholine;4-[7-(2-fluoro-5-nitrophenyl)imidazo[1,2-a]pyrimidin-3-yl]morpholine;4-(2-fluoro-5-nitrophenyl)pyrimidin-2-amine
PubChem CID162254524
Molecular FormulaC48H47F2N17O7
Molecular Weight1012.01 g/mol
Exact Mass1011.38
IUPAC Name4-[1,2-bis(benzotriazol-1-yl)-2-morpholin-4-ylethyl]morpholine;4-[7-(2-fluoro-5-nitrophenyl)imidazo[1,2-a]pyrimidin-3-yl]morpholine;4-(2-fluoro-5-nitrophenyl)pyrimidin-2-amine
SMILESNc1nccc(-c2cc([N+](=O)[O-])ccc2F)n1.O=[N+]([O-])c1ccc(F)c(-c2ccn3c(N4CCOCC4)cnc3n2)c1.c1ccc2c(c1)nnn2C(C(N1CCOCC1)n1nnc2ccccc21)N1CCOCC1
InChIInChI=1S/C22H26N8O2.C16H14FN5O3.C10H7FN4O2/c1-3-7-19-17(5-1)23-25-29(19)21(27-9-13-31-14-10-27)22(28-11-15-32-16-12-28)30-20-8-4-2-6-18(20)24-26-30;17-13-2-1-11(22(23)24)9-12(13)14-3-4-21-15(10-18-16(21)19-14)20-5-7-25-8-6-20;11-8-2-1-6(15(16)17)5-7(8)9-3-4-13-10(12)14-9/h1-8,21-22H,9-16H2;1-4,9-10H,5-8H2;1-5H,(H2,12,13,14)
InChIKeyZYKOUCBZJXCCRQ-UHFFFAOYSA-N
XLogP5.59
TPSA267.10 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.01
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

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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Frequently Asked Questions

What is the IUPAC name of 4-[1,2-bis(benzotriazol-1-yl)-2-morpholin-4-ylethyl]morpholine;4-[7-(2-fluoro-5-nitrophenyl)imidazo[1,2-a]pyrimidin-3-yl]morpholine;4-(2-fluoro-5-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of 4-[1,2-bis(benzotriazol-1-yl)-2-morpholin-4-ylethyl]morpholine;4-[7-(2-fluoro-5-nitrophenyl)imidazo[1,2-a]pyrimidin-3-yl]morpholine;4-(2-fluoro-5-nitrophenyl)pyrimidin-2-amine (CID 162254524) is 4-[1,2-bis(benzotriazol-1-yl)-2-morpholin-4-ylethyl]morpholine;4-[7-(2-fluoro-5-nitrophenyl)imidazo[1,2-a]pyrimidin-3-yl]morpholine;4-(2-fluoro-5-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1,2-bis(benzotriazol-1-yl)-2-morpholin-4-ylethyl]morpholine;4-[7-(2-fluoro-5-nitrophenyl)imidazo[1,2-a]pyrimidin-3-yl]morpholine;4-(2-fluoro-5-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1,2-bis(benzotriazol-1-yl)-2-morpholin-4-ylethyl]morpholine;4-[7-(2-fluoro-5-nitrophenyl)imidazo[1,2-a]pyrimidin-3-yl]morpholine;4-(2-fluoro-5-nitrophenyl)pyrimidin-2-amine is Nc1nccc(-c2cc([N+](=O)[O-])ccc2F)n1.O=[N+]([O-])c1ccc(F)c(-c2ccn3c(N4CCOCC4)cnc3n2)c1.c1ccc2c(c1)nnn2C(C(N1CCOCC1)n1nnc2ccccc21)N1CCOCC1.
What is the InChIKey of 4-[1,2-bis(benzotriazol-1-yl)-2-morpholin-4-ylethyl]morpholine;4-[7-(2-fluoro-5-nitrophenyl)imidazo[1,2-a]pyrimidin-3-yl]morpholine;4-(2-fluoro-5-nitrophenyl)pyrimidin-2-amine?
The InChIKey is ZYKOUCBZJXCCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2.C16H14FN5O3.C10H7FN4O2/c1-3-7-19-17(5-1)23-25-29(19)21(27-9-13-31-14-10-27)22(28-11-15-32-16-12-28)30-20-8-4-2-6-18(20)24-26-30;17-13-2-1-11(22(23)24)9-12(13)14-3-4-21-15(10-18-16(21)19-14)20-5-7-25-8-6-20;11-8-2-1-6(15(16)17)5-7(8)9-3-4-13-10(12)14-9/h1-8,21-22H,9-16H2;1-4,9-10H,5-8H2;1-5H,(H2,12,13,14).
What are the key properties of 4-[1,2-bis(benzotriazol-1-yl)-2-morpholin-4-ylethyl]morpholine;4-[7-(2-fluoro-5-nitrophenyl)imidazo[1,2-a]pyrimidin-3-yl]morpholine;4-(2-fluoro-5-nitrophenyl)pyrimidin-2-amine?
4-[1,2-bis(benzotriazol-1-yl)-2-morpholin-4-ylethyl]morpholine;4-[7-(2-fluoro-5-nitrophenyl)imidazo[1,2-a]pyrimidin-3-yl]morpholine;4-(2-fluoro-5-nitrophenyl)pyrimidin-2-amine has a molecular weight of 1012.01 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2-bis(benzotriazol-1-yl)-2-morpholin-4-ylethyl]morpholine;4-[7-(2-fluoro-5-nitrophenyl)imidazo[1,2-a]pyrimidin-3-yl]morpholine;4-(2-fluoro-5-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 162254524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).