N-[6-[(1Z)-1-[amino(propan-2-yl)amino]buta-1,3-dienyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-3-methylsulfanyl-N-methylsulfonylpropanamide

C21H26F3N5O5S2 — CID 88889067

IUPACN-[6-[(1Z)-1-[amino(propan-2-yl)amino]buta-1,3-dienyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-3-methylsulfanyl-N-methylsulfonylpropanamide
SMILESC=C/C=C(/c1cc2c(=O)n(N(C(=O)CCSC)S(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F)N(N)C(C)C
InChIInChI=1S/C21H26F3N5O5S2/c1-6-7-17(27(25)12(2)3)13-10-14-16(11-15(13)21(22,23)24)26-20(32)28(19(14)31)29(36(5,33)34)18(30)8-9-35-4/h6-7,10-12H,1,8-9,25H2,2-5H3,(H,26,32)/b17-7-
InChIKeyDKDVVFXKGWHKIO-IDUWFGFVSA-N
MW549.60 g/mol
LogP2.00
Rot. Bonds9

About N-[6-[(1Z)-1-[amino(propan-2-yl)amino]buta-1,3-dienyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-3-methylsulfanyl-N-methylsulfonylpropanamide

N-[6-[(1Z)-1-[amino(propan-2-yl)amino]buta-1,3-dienyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-3-methylsulfanyl-N-methylsulfonylpropanamide (PubChem CID 88889067) has the molecular formula C21H26F3N5O5S2 and a molecular weight of 549.60 g/mol. Its IUPAC name is N-[6-[(1Z)-1-[amino(propan-2-yl)amino]buta-1,3-dienyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-3-methylsulfanyl-N-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[6-[(1Z)-1-[amino(propan-2-yl)amino]buta-1,3-dienyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-3-methylsulfanyl-N-methylsulfonylpropanamide
PubChem CID88889067
Molecular FormulaC21H26F3N5O5S2
Molecular Weight549.60 g/mol
Exact Mass549.13
IUPAC NameN-[6-[(1Z)-1-[amino(propan-2-yl)amino]buta-1,3-dienyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-3-methylsulfanyl-N-methylsulfonylpropanamide
SMILESC=C/C=C(/c1cc2c(=O)n(N(C(=O)CCSC)S(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F)N(N)C(C)C
InChIInChI=1S/C21H26F3N5O5S2/c1-6-7-17(27(25)12(2)3)13-10-14-16(11-15(13)21(22,23)24)26-20(32)28(19(14)31)29(36(5,33)34)18(30)8-9-35-4/h6-7,10-12H,1,8-9,25H2,2-5H3,(H,26,32)/b17-7-
InChIKeyDKDVVFXKGWHKIO-IDUWFGFVSA-N
XLogP2.00
TPSA138.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.60
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(1Z)-1-[amino(propan-2-yl)amino]buta-1,3-dienyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-3-methylsulfanyl-N-methylsulfonylpropanamide?
The IUPAC name of N-[6-[(1Z)-1-[amino(propan-2-yl)amino]buta-1,3-dienyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-3-methylsulfanyl-N-methylsulfonylpropanamide (CID 88889067) is N-[6-[(1Z)-1-[amino(propan-2-yl)amino]buta-1,3-dienyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-3-methylsulfanyl-N-methylsulfonylpropanamide.
What is the SMILES notation for N-[6-[(1Z)-1-[amino(propan-2-yl)amino]buta-1,3-dienyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-3-methylsulfanyl-N-methylsulfonylpropanamide?
The canonical SMILES for N-[6-[(1Z)-1-[amino(propan-2-yl)amino]buta-1,3-dienyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-3-methylsulfanyl-N-methylsulfonylpropanamide is C=C/C=C(/c1cc2c(=O)n(N(C(=O)CCSC)S(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F)N(N)C(C)C.
What is the InChIKey of N-[6-[(1Z)-1-[amino(propan-2-yl)amino]buta-1,3-dienyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-3-methylsulfanyl-N-methylsulfonylpropanamide?
The InChIKey is DKDVVFXKGWHKIO-IDUWFGFVSA-N. The full InChI is InChI=1S/C21H26F3N5O5S2/c1-6-7-17(27(25)12(2)3)13-10-14-16(11-15(13)21(22,23)24)26-20(32)28(19(14)31)29(36(5,33)34)18(30)8-9-35-4/h6-7,10-12H,1,8-9,25H2,2-5H3,(H,26,32)/b17-7-.
What are the key properties of N-[6-[(1Z)-1-[amino(propan-2-yl)amino]buta-1,3-dienyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-3-methylsulfanyl-N-methylsulfonylpropanamide?
N-[6-[(1Z)-1-[amino(propan-2-yl)amino]buta-1,3-dienyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-3-methylsulfanyl-N-methylsulfonylpropanamide has a molecular weight of 549.60 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(1Z)-1-[amino(propan-2-yl)amino]buta-1,3-dienyl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-3-methylsulfanyl-N-methylsulfonylpropanamide is sourced from PubChem (CID 88889067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).