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

C24H23FN6O4 — CID 118618204

IUPACN-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(NC(=O)C(C)C)c(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C24H23FN6O4/c1-13(2)23(32)27-18-11-26-24(28-17-10-20(31(33)34)16(25)9-21(17)35-4)29-22(18)15-12-30(3)19-8-6-5-7-14(15)19/h5-13H,1-4H3,(H,27,32)(H,26,28,29)
InChIKeyOZJUMDCNITWVIQ-UHFFFAOYSA-N
MW478.48 g/mol
LogP5.03
Rot. Bonds7

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

N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide (PubChem CID 118618204) has the molecular formula C24H23FN6O4 and a molecular weight of 478.48 g/mol. Its IUPAC name is N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide
PubChem CID118618204
Molecular FormulaC24H23FN6O4
Molecular Weight478.48 g/mol
Exact Mass478.18
IUPAC NameN-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(NC(=O)C(C)C)c(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C24H23FN6O4/c1-13(2)23(32)27-18-11-26-24(28-17-10-20(31(33)34)16(25)9-21(17)35-4)29-22(18)15-12-30(3)19-8-6-5-7-14(15)19/h5-13H,1-4H3,(H,27,32)(H,26,28,29)
InChIKeyOZJUMDCNITWVIQ-UHFFFAOYSA-N
XLogP5.03
TPSA124.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.48
LogP ≤ 55.03
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-methylpropanamide?
The IUPAC name of N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide (CID 118618204) is N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide.
What is the SMILES notation for N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide?
The canonical SMILES for N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide is COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(NC(=O)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-methylpropanamide?
The InChIKey is OZJUMDCNITWVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O4/c1-13(2)23(32)27-18-11-26-24(28-17-10-20(31(33)34)16(25)9-21(17)35-4)29-22(18)15-12-30(3)19-8-6-5-7-14(15)19/h5-13H,1-4H3,(H,27,32)(H,26,28,29).
What are the key properties of N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide?
N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide has a molecular weight of 478.48 g/mol, XLogP of 5.03, 7 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-methylpropanamide is sourced from PubChem (CID 118618204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).