N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide

C25H25FN6O4 — CID 118607791

IUPACN-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(NC(=O)C(C)(C)C)c(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C25H25FN6O4/c1-25(2,3)23(33)28-18-12-27-24(29-17-11-20(32(34)35)16(26)10-21(17)36-5)30-22(18)15-13-31(4)19-9-7-6-8-14(15)19/h6-13H,1-5H3,(H,28,33)(H,27,29,30)
InChIKeyWVMUABPZJVUEBY-UHFFFAOYSA-N
MW492.51 g/mol
LogP5.42
Rot. Bonds6

About N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide

N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide (PubChem CID 118607791) has the molecular formula C25H25FN6O4 and a molecular weight of 492.51 g/mol. Its IUPAC name is N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide
PubChem CID118607791
Molecular FormulaC25H25FN6O4
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC NameN-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(NC(=O)C(C)(C)C)c(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C25H25FN6O4/c1-25(2,3)23(33)28-18-12-27-24(29-17-11-20(32(34)35)16(26)10-21(17)36-5)30-22(18)15-13-31(4)19-9-7-6-8-14(15)19/h6-13H,1-5H3,(H,28,33)(H,27,29,30)
InChIKeyWVMUABPZJVUEBY-UHFFFAOYSA-N
XLogP5.42
TPSA124.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.51
LogP ≤ 55.42
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide (CID 118607791) is N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide is COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(NC(=O)C(C)(C)C)c(-c2cn(C)c3ccccc23)n1.
What is the InChIKey of N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide?
The InChIKey is WVMUABPZJVUEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O4/c1-25(2,3)23(33)28-18-12-27-24(29-17-11-20(32(34)35)16(26)10-21(17)36-5)30-22(18)15-13-31(4)19-9-7-6-8-14(15)19/h6-13H,1-5H3,(H,28,33)(H,27,29,30).
What are the key properties of N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide?
N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide has a molecular weight of 492.51 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 118607791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).