4-(1,2-benzoxazol-3-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyrimidin-2-amine

C23H23N7O4 — CID 126667085

IUPAC4-(1,2-benzoxazol-3-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)c([N+](=O)[O-])cc1Nc1nccc(-c2noc3ccccc23)n1
InChIInChI=1S/C23H23N7O4/c1-28-9-11-29(12-10-28)18-14-21(33-2)17(13-19(18)30(31)32)26-23-24-8-7-16(25-23)22-15-5-3-4-6-20(15)34-27-22/h3-8,13-14H,9-12H2,1-2H3,(H,24,25,26)
InChIKeyUVGGPMRNDVVQTE-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.70
Rot. Bonds6

About 4-(1,2-benzoxazol-3-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyrimidin-2-amine

4-(1,2-benzoxazol-3-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyrimidin-2-amine (PubChem CID 126667085) has the molecular formula C23H23N7O4 and a molecular weight of 461.48 g/mol. Its IUPAC name is 4-(1,2-benzoxazol-3-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,2-benzoxazol-3-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyrimidin-2-amine
PubChem CID126667085
Molecular FormulaC23H23N7O4
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Name4-(1,2-benzoxazol-3-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)c([N+](=O)[O-])cc1Nc1nccc(-c2noc3ccccc23)n1
InChIInChI=1S/C23H23N7O4/c1-28-9-11-29(12-10-28)18-14-21(33-2)17(13-19(18)30(31)32)26-23-24-8-7-16(25-23)22-15-5-3-4-6-20(15)34-27-22/h3-8,13-14H,9-12H2,1-2H3,(H,24,25,26)
InChIKeyUVGGPMRNDVVQTE-UHFFFAOYSA-N
XLogP3.70
TPSA122.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

4-(1,2-benzoxazol-3-yl)-N-[2-(difluoromethoxy)-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine
CID 135203421
N-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 156788089
N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine
CID 126667184
4-(5-fluoro-1-methylbenzimidazol-2-yl)-N-[2-methoxy-4-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine
CID 178090152
N-[4-[3-(dimethylamino)azetidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-ylpyrimidin-2-amine
CID 118351870
N-[5-[[4-(1,2-benzoxazol-3-yl)pyrimidin-2-yl]amino]-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 126667271
[4-methoxy-3-[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitroanilino]pyrimidin-4-yl]amino]phenyl] carbamate
CID 175226389
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-nitrophenyl]-4-(1-methylindazol-3-yl)pyrimidin-2-amine
CID 121396151
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindazol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 130412642
[1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-4-phenylpyrazol-3-yl]methanol
CID 147848799
4-N-(2-dimethylphosphorylphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]pyrimidine-2,4-diamine
CID 164820900

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-benzoxazol-3-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyrimidin-2-amine?
The IUPAC name of 4-(1,2-benzoxazol-3-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyrimidin-2-amine (CID 126667085) is 4-(1,2-benzoxazol-3-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(1,2-benzoxazol-3-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(1,2-benzoxazol-3-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyrimidin-2-amine is COc1cc(N2CCN(C)CC2)c([N+](=O)[O-])cc1Nc1nccc(-c2noc3ccccc23)n1.
What is the InChIKey of 4-(1,2-benzoxazol-3-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyrimidin-2-amine?
The InChIKey is UVGGPMRNDVVQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O4/c1-28-9-11-29(12-10-28)18-14-21(33-2)17(13-19(18)30(31)32)26-23-24-8-7-16(25-23)22-15-5-3-4-6-20(15)34-27-22/h3-8,13-14H,9-12H2,1-2H3,(H,24,25,26).
What are the key properties of 4-(1,2-benzoxazol-3-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyrimidin-2-amine?
4-(1,2-benzoxazol-3-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyrimidin-2-amine has a molecular weight of 461.48 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-benzoxazol-3-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyrimidin-2-amine is sourced from PubChem (CID 126667085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).