8-(hydroxymethyl)-2-[4-[6-(2-methoxyethylamino)-4-methyl-3-pyridinyl]phenyl]-3H-quinazolin-4-one

C24H24N4O3 — CID 137213562

IUPAC8-(hydroxymethyl)-2-[4-[6-(2-methoxyethylamino)-4-methyl-3-pyridinyl]phenyl]-3H-quinazolin-4-one
SMILESCOCCNc1cc(C)c(-c2ccc(-c3nc4c(CO)cccc4c(=O)[nH]3)cc2)cn1
InChIInChI=1S/C24H24N4O3/c1-15-12-21(25-10-11-31-2)26-13-20(15)16-6-8-17(9-7-16)23-27-22-18(14-29)4-3-5-19(22)24(30)28-23/h3-9,12-13,29H,10-11,14H2,1-2H3,(H,25,26)(H,27,28,30)
InChIKeyPLGIKHVPQHSSON-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.51
Rot. Bonds7

About 8-(hydroxymethyl)-2-[4-[6-(2-methoxyethylamino)-4-methyl-3-pyridinyl]phenyl]-3H-quinazolin-4-one

8-(hydroxymethyl)-2-[4-[6-(2-methoxyethylamino)-4-methyl-3-pyridinyl]phenyl]-3H-quinazolin-4-one (PubChem CID 137213562) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 8-(hydroxymethyl)-2-[4-[6-(2-methoxyethylamino)-4-methyl-3-pyridinyl]phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-(hydroxymethyl)-2-[4-[6-(2-methoxyethylamino)-4-methyl-3-pyridinyl]phenyl]-3H-quinazolin-4-one
PubChem CID137213562
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name8-(hydroxymethyl)-2-[4-[6-(2-methoxyethylamino)-4-methyl-3-pyridinyl]phenyl]-3H-quinazolin-4-one
SMILESCOCCNc1cc(C)c(-c2ccc(-c3nc4c(CO)cccc4c(=O)[nH]3)cc2)cn1
InChIInChI=1S/C24H24N4O3/c1-15-12-21(25-10-11-31-2)26-13-20(15)16-6-8-17(9-7-16)23-27-22-18(14-29)4-3-5-19(22)24(30)28-23/h3-9,12-13,29H,10-11,14H2,1-2H3,(H,25,26)(H,27,28,30)
InChIKeyPLGIKHVPQHSSON-UHFFFAOYSA-N
XLogP3.51
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 8-(hydroxymethyl)-2-[4-[6-(2-methoxyethylamino)-4-methyl-3-pyridinyl]phenyl]-3H-quinazolin-4-one?
The IUPAC name of 8-(hydroxymethyl)-2-[4-[6-(2-methoxyethylamino)-4-methyl-3-pyridinyl]phenyl]-3H-quinazolin-4-one (CID 137213562) is 8-(hydroxymethyl)-2-[4-[6-(2-methoxyethylamino)-4-methyl-3-pyridinyl]phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 8-(hydroxymethyl)-2-[4-[6-(2-methoxyethylamino)-4-methyl-3-pyridinyl]phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 8-(hydroxymethyl)-2-[4-[6-(2-methoxyethylamino)-4-methyl-3-pyridinyl]phenyl]-3H-quinazolin-4-one is COCCNc1cc(C)c(-c2ccc(-c3nc4c(CO)cccc4c(=O)[nH]3)cc2)cn1.
What is the InChIKey of 8-(hydroxymethyl)-2-[4-[6-(2-methoxyethylamino)-4-methyl-3-pyridinyl]phenyl]-3H-quinazolin-4-one?
The InChIKey is PLGIKHVPQHSSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-15-12-21(25-10-11-31-2)26-13-20(15)16-6-8-17(9-7-16)23-27-22-18(14-29)4-3-5-19(22)24(30)28-23/h3-9,12-13,29H,10-11,14H2,1-2H3,(H,25,26)(H,27,28,30).
What are the key properties of 8-(hydroxymethyl)-2-[4-[6-(2-methoxyethylamino)-4-methyl-3-pyridinyl]phenyl]-3H-quinazolin-4-one?
8-(hydroxymethyl)-2-[4-[6-(2-methoxyethylamino)-4-methyl-3-pyridinyl]phenyl]-3H-quinazolin-4-one has a molecular weight of 416.48 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hydroxymethyl)-2-[4-[6-(2-methoxyethylamino)-4-methyl-3-pyridinyl]phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137213562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).