N-[4-[2-(2-hydroxyethoxy)ethylamino]-2-pyridin-3-ylquinazolin-6-yl]methanesulfonamide

C18H21N5O4S — CID 19392358

IUPACN-[4-[2-(2-hydroxyethoxy)ethylamino]-2-pyridin-3-ylquinazolin-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2nc(-c3cccnc3)nc(NCCOCCO)c2c1
InChIInChI=1S/C18H21N5O4S/c1-28(25,26)23-14-4-5-16-15(11-14)18(20-7-9-27-10-8-24)22-17(21-16)13-3-2-6-19-12-13/h2-6,11-12,23-24H,7-10H2,1H3,(H,20,21,22)
InChIKeyUAKCVQDASNUUHX-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.48
Rot. Bonds9

About N-[4-[2-(2-hydroxyethoxy)ethylamino]-2-pyridin-3-ylquinazolin-6-yl]methanesulfonamide

N-[4-[2-(2-hydroxyethoxy)ethylamino]-2-pyridin-3-ylquinazolin-6-yl]methanesulfonamide (PubChem CID 19392358) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[4-[2-(2-hydroxyethoxy)ethylamino]-2-pyridin-3-ylquinazolin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2-hydroxyethoxy)ethylamino]-2-pyridin-3-ylquinazolin-6-yl]methanesulfonamide
PubChem CID19392358
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC NameN-[4-[2-(2-hydroxyethoxy)ethylamino]-2-pyridin-3-ylquinazolin-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2nc(-c3cccnc3)nc(NCCOCCO)c2c1
InChIInChI=1S/C18H21N5O4S/c1-28(25,26)23-14-4-5-16-15(11-14)18(20-7-9-27-10-8-24)22-17(21-16)13-3-2-6-19-12-13/h2-6,11-12,23-24H,7-10H2,1H3,(H,20,21,22)
InChIKeyUAKCVQDASNUUHX-UHFFFAOYSA-N
XLogP1.48
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-hydroxyethoxy)ethylamino]-2-pyridin-3-ylquinazolin-6-yl]methanesulfonamide?
The IUPAC name of N-[4-[2-(2-hydroxyethoxy)ethylamino]-2-pyridin-3-ylquinazolin-6-yl]methanesulfonamide (CID 19392358) is N-[4-[2-(2-hydroxyethoxy)ethylamino]-2-pyridin-3-ylquinazolin-6-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(2-hydroxyethoxy)ethylamino]-2-pyridin-3-ylquinazolin-6-yl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(2-hydroxyethoxy)ethylamino]-2-pyridin-3-ylquinazolin-6-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2nc(-c3cccnc3)nc(NCCOCCO)c2c1.
What is the InChIKey of N-[4-[2-(2-hydroxyethoxy)ethylamino]-2-pyridin-3-ylquinazolin-6-yl]methanesulfonamide?
The InChIKey is UAKCVQDASNUUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-28(25,26)23-14-4-5-16-15(11-14)18(20-7-9-27-10-8-24)22-17(21-16)13-3-2-6-19-12-13/h2-6,11-12,23-24H,7-10H2,1H3,(H,20,21,22).
What are the key properties of N-[4-[2-(2-hydroxyethoxy)ethylamino]-2-pyridin-3-ylquinazolin-6-yl]methanesulfonamide?
N-[4-[2-(2-hydroxyethoxy)ethylamino]-2-pyridin-3-ylquinazolin-6-yl]methanesulfonamide has a molecular weight of 403.46 g/mol, XLogP of 1.48, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-hydroxyethoxy)ethylamino]-2-pyridin-3-ylquinazolin-6-yl]methanesulfonamide is sourced from PubChem (CID 19392358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).