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

C26H28N6O5 — CID 118618533

IUPACN-[2-(2,4-dimethoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1Nc1ncc(NC(=O)C(C)(C)C)c(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C26H28N6O5/c1-26(2,3)24(33)28-18-13-27-25(29-17-11-20(32(34)35)22(37-6)12-21(17)36-5)30-23(18)16-14-31(4)19-10-8-7-9-15(16)19/h7-14H,1-6H3,(H,28,33)(H,27,29,30)
InChIKeyQPPQXCLEWAPENU-UHFFFAOYSA-N
MW504.55 g/mol
LogP5.29
Rot. Bonds7

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

N-[2-(2,4-dimethoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide (PubChem CID 118618533) has the molecular formula C26H28N6O5 and a molecular weight of 504.55 g/mol. Its IUPAC name is N-[2-(2,4-dimethoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide
PubChem CID118618533
Molecular FormulaC26H28N6O5
Molecular Weight504.55 g/mol
Exact Mass504.21
IUPAC NameN-[2-(2,4-dimethoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1Nc1ncc(NC(=O)C(C)(C)C)c(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C26H28N6O5/c1-26(2,3)24(33)28-18-13-27-25(29-17-11-20(32(34)35)22(37-6)12-21(17)36-5)30-23(18)16-14-31(4)19-10-8-7-9-15(16)19/h7-14H,1-6H3,(H,28,33)(H,27,29,30)
InChIKeyQPPQXCLEWAPENU-UHFFFAOYSA-N
XLogP5.29
TPSA133.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(2,4-dimethoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-(2,4-dimethoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide (CID 118618533) is N-[2-(2,4-dimethoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-(2,4-dimethoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-(2,4-dimethoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide is COc1cc(OC)c([N+](=O)[O-])cc1Nc1ncc(NC(=O)C(C)(C)C)c(-c2cn(C)c3ccccc23)n1.
What is the InChIKey of N-[2-(2,4-dimethoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide?
The InChIKey is QPPQXCLEWAPENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O5/c1-26(2,3)24(33)28-18-13-27-25(29-17-11-20(32(34)35)22(37-6)12-21(17)36-5)30-23(18)16-14-31(4)19-10-8-7-9-15(16)19/h7-14H,1-6H3,(H,28,33)(H,27,29,30).
What are the key properties of N-[2-(2,4-dimethoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide?
N-[2-(2,4-dimethoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide has a molecular weight of 504.55 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 118618533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).