N-[4-[4-[(2-methylpyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide

C20H17N7O3S — CID 18765141

IUPACN-[4-[4-[(2-methylpyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2nc(Nc3ccnn3C)c3ccc([N+](=O)[O-])cc3n2)cc1
InChIInChI=1S/C20H17N7O3S/c1-12(28)22-13-3-6-15(7-4-13)31-20-23-17-11-14(27(29)30)5-8-16(17)19(25-20)24-18-9-10-21-26(18)2/h3-11H,1-2H3,(H,22,28)(H,23,24,25)
InChIKeyXDEDJZPWONOTJX-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.12
Rot. Bonds6

About N-[4-[4-[(2-methylpyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide

N-[4-[4-[(2-methylpyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide (PubChem CID 18765141) has the molecular formula C20H17N7O3S and a molecular weight of 435.47 g/mol. Its IUPAC name is N-[4-[4-[(2-methylpyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[(2-methylpyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide
PubChem CID18765141
Molecular FormulaC20H17N7O3S
Molecular Weight435.47 g/mol
Exact Mass435.11
IUPAC NameN-[4-[4-[(2-methylpyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2nc(Nc3ccnn3C)c3ccc([N+](=O)[O-])cc3n2)cc1
InChIInChI=1S/C20H17N7O3S/c1-12(28)22-13-3-6-15(7-4-13)31-20-23-17-11-14(27(29)30)5-8-16(17)19(25-20)24-18-9-10-21-26(18)2/h3-11H,1-2H3,(H,22,28)(H,23,24,25)
InChIKeyXDEDJZPWONOTJX-UHFFFAOYSA-N
XLogP4.12
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.12
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-[4-[4-[(2-methylpyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[4-[(2-methylpyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide (CID 18765141) is N-[4-[4-[(2-methylpyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-[(2-methylpyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[4-[(2-methylpyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(Sc2nc(Nc3ccnn3C)c3ccc([N+](=O)[O-])cc3n2)cc1.
What is the InChIKey of N-[4-[4-[(2-methylpyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide?
The InChIKey is XDEDJZPWONOTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O3S/c1-12(28)22-13-3-6-15(7-4-13)31-20-23-17-11-14(27(29)30)5-8-16(17)19(25-20)24-18-9-10-21-26(18)2/h3-11H,1-2H3,(H,22,28)(H,23,24,25).
What are the key properties of N-[4-[4-[(2-methylpyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide?
N-[4-[4-[(2-methylpyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 435.47 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2-methylpyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 18765141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).