2-amino-5-[2-amino-3-(1,4-dioxan-2-ylmethyl)-4-oxoquinazolin-6-yl]-N-phenylpyridine-3-sulfonamide

C24H24N6O5S — CID 67982335

IUPAC2-amino-5-[2-amino-3-(1,4-dioxan-2-ylmethyl)-4-oxoquinazolin-6-yl]-N-phenylpyridine-3-sulfonamide
SMILESNc1ncc(-c2ccc3nc(N)n(CC4COCCO4)c(=O)c3c2)cc1S(=O)(=O)Nc1ccccc1
InChIInChI=1S/C24H24N6O5S/c25-22-21(36(32,33)29-17-4-2-1-3-5-17)11-16(12-27-22)15-6-7-20-19(10-15)23(31)30(24(26)28-20)13-18-14-34-8-9-35-18/h1-7,10-12,18,29H,8-9,13-14H2,(H2,25,27)(H2,26,28)
InChIKeyRYJVBJCRNGPDAU-UHFFFAOYSA-N
MW508.56 g/mol
LogP1.84
Rot. Bonds6

About 2-amino-5-[2-amino-3-(1,4-dioxan-2-ylmethyl)-4-oxoquinazolin-6-yl]-N-phenylpyridine-3-sulfonamide

2-amino-5-[2-amino-3-(1,4-dioxan-2-ylmethyl)-4-oxoquinazolin-6-yl]-N-phenylpyridine-3-sulfonamide (PubChem CID 67982335) has the molecular formula C24H24N6O5S and a molecular weight of 508.56 g/mol. Its IUPAC name is 2-amino-5-[2-amino-3-(1,4-dioxan-2-ylmethyl)-4-oxoquinazolin-6-yl]-N-phenylpyridine-3-sulfonamide.

Molecular Properties

Compound Name2-amino-5-[2-amino-3-(1,4-dioxan-2-ylmethyl)-4-oxoquinazolin-6-yl]-N-phenylpyridine-3-sulfonamide
PubChem CID67982335
Molecular FormulaC24H24N6O5S
Molecular Weight508.56 g/mol
Exact Mass508.15
IUPAC Name2-amino-5-[2-amino-3-(1,4-dioxan-2-ylmethyl)-4-oxoquinazolin-6-yl]-N-phenylpyridine-3-sulfonamide
SMILESNc1ncc(-c2ccc3nc(N)n(CC4COCCO4)c(=O)c3c2)cc1S(=O)(=O)Nc1ccccc1
InChIInChI=1S/C24H24N6O5S/c25-22-21(36(32,33)29-17-4-2-1-3-5-17)11-16(12-27-22)15-6-7-20-19(10-15)23(31)30(24(26)28-20)13-18-14-34-8-9-35-18/h1-7,10-12,18,29H,8-9,13-14H2,(H2,25,27)(H2,26,28)
InChIKeyRYJVBJCRNGPDAU-UHFFFAOYSA-N
XLogP1.84
TPSA164.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-amino-3-(1,4-dioxan-2-ylmethyl)-4-oxoquinazolin-6-yl]-N-phenylpyridine-3-sulfonamide?
The IUPAC name of 2-amino-5-[2-amino-3-(1,4-dioxan-2-ylmethyl)-4-oxoquinazolin-6-yl]-N-phenylpyridine-3-sulfonamide (CID 67982335) is 2-amino-5-[2-amino-3-(1,4-dioxan-2-ylmethyl)-4-oxoquinazolin-6-yl]-N-phenylpyridine-3-sulfonamide.
What is the SMILES notation for 2-amino-5-[2-amino-3-(1,4-dioxan-2-ylmethyl)-4-oxoquinazolin-6-yl]-N-phenylpyridine-3-sulfonamide?
The canonical SMILES for 2-amino-5-[2-amino-3-(1,4-dioxan-2-ylmethyl)-4-oxoquinazolin-6-yl]-N-phenylpyridine-3-sulfonamide is Nc1ncc(-c2ccc3nc(N)n(CC4COCCO4)c(=O)c3c2)cc1S(=O)(=O)Nc1ccccc1.
What is the InChIKey of 2-amino-5-[2-amino-3-(1,4-dioxan-2-ylmethyl)-4-oxoquinazolin-6-yl]-N-phenylpyridine-3-sulfonamide?
The InChIKey is RYJVBJCRNGPDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O5S/c25-22-21(36(32,33)29-17-4-2-1-3-5-17)11-16(12-27-22)15-6-7-20-19(10-15)23(31)30(24(26)28-20)13-18-14-34-8-9-35-18/h1-7,10-12,18,29H,8-9,13-14H2,(H2,25,27)(H2,26,28).
What are the key properties of 2-amino-5-[2-amino-3-(1,4-dioxan-2-ylmethyl)-4-oxoquinazolin-6-yl]-N-phenylpyridine-3-sulfonamide?
2-amino-5-[2-amino-3-(1,4-dioxan-2-ylmethyl)-4-oxoquinazolin-6-yl]-N-phenylpyridine-3-sulfonamide has a molecular weight of 508.56 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-amino-3-(1,4-dioxan-2-ylmethyl)-4-oxoquinazolin-6-yl]-N-phenylpyridine-3-sulfonamide is sourced from PubChem (CID 67982335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).