4-[(4-oxo-3H-quinazolin-2-yl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide

C19H16N6O3S — CID 155814648

IUPAC4-[(4-oxo-3H-quinazolin-2-yl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=c1[nH]c(CNc2ccc(S(=O)(=O)Nc3ncccn3)cc2)nc2ccccc12
InChIInChI=1S/C19H16N6O3S/c26-18-15-4-1-2-5-16(15)23-17(24-18)12-22-13-6-8-14(9-7-13)29(27,28)25-19-20-10-3-11-21-19/h1-11,22H,12H2,(H,20,21,25)(H,23,24,26)
InChIKeyVXQXVENLUXYCNV-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.13
Rot. Bonds6

About 4-[(4-oxo-3H-quinazolin-2-yl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide

4-[(4-oxo-3H-quinazolin-2-yl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 155814648) has the molecular formula C19H16N6O3S and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-[(4-oxo-3H-quinazolin-2-yl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(4-oxo-3H-quinazolin-2-yl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID155814648
Molecular FormulaC19H16N6O3S
Molecular Weight408.44 g/mol
Exact Mass408.10
IUPAC Name4-[(4-oxo-3H-quinazolin-2-yl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=c1[nH]c(CNc2ccc(S(=O)(=O)Nc3ncccn3)cc2)nc2ccccc12
InChIInChI=1S/C19H16N6O3S/c26-18-15-4-1-2-5-16(15)23-17(24-18)12-22-13-6-8-14(9-7-13)29(27,28)25-19-20-10-3-11-21-19/h1-11,22H,12H2,(H,20,21,25)(H,23,24,26)
InChIKeyVXQXVENLUXYCNV-UHFFFAOYSA-N
XLogP2.13
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-{[2-(Phenylamino)pyrimidin-4-yl]amino}benzamide
CID 23647253
6-(dipropylamino)-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide
CID 25182905
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 6
CID 53319075
Ihmt-mst1-58
CID 162477909
N-methyl-2-[[5-methyl-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzamide
CID 44526249
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide
CID 130431495
N-[4-(Pyrimidin-2-ylsulfamoyl)-phenyl]-benzamide
CID 1084460
2-({2-[(4-Carbamoylphenyl)amino]pyrimidin-4-Yl}amino)benzamide
CID 60138156
4-({4-[3-(Piperidin-1-Ylcarbonyl)phenyl]pyrimidin-2-Yl}amino)benzenesulfonamide
CID 60210977
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 4
CID 57340653
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 5
CID 57340654
4-[(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)amino]benzenesulfonamide
CID 145950373

Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-3H-quinazolin-2-yl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[(4-oxo-3H-quinazolin-2-yl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide (CID 155814648) is 4-[(4-oxo-3H-quinazolin-2-yl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(4-oxo-3H-quinazolin-2-yl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[(4-oxo-3H-quinazolin-2-yl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide is O=c1[nH]c(CNc2ccc(S(=O)(=O)Nc3ncccn3)cc2)nc2ccccc12.
What is the InChIKey of 4-[(4-oxo-3H-quinazolin-2-yl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is VXQXVENLUXYCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O3S/c26-18-15-4-1-2-5-16(15)23-17(24-18)12-22-13-6-8-14(9-7-13)29(27,28)25-19-20-10-3-11-21-19/h1-11,22H,12H2,(H,20,21,25)(H,23,24,26).
What are the key properties of 4-[(4-oxo-3H-quinazolin-2-yl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[(4-oxo-3H-quinazolin-2-yl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 408.44 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-3H-quinazolin-2-yl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 155814648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).