6-[2-(2-methoxyethylamino)pyrimidin-4-yl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one

C23H23N5O3 — CID 155594056

IUPAC6-[2-(2-methoxyethylamino)pyrimidin-4-yl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one
SMILESCOCCNc1nccc(-c2ccc3ncn(Cc4cccc(OC)c4)c(=O)c3c2)n1
InChIInChI=1S/C23H23N5O3/c1-30-11-10-25-23-24-9-8-20(27-23)17-6-7-21-19(13-17)22(29)28(15-26-21)14-16-4-3-5-18(12-16)31-2/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,24,25,27)
InChIKeyCGZDVYUVQUIXNY-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.97
Rot. Bonds8

About 6-[2-(2-methoxyethylamino)pyrimidin-4-yl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one

6-[2-(2-methoxyethylamino)pyrimidin-4-yl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one (PubChem CID 155594056) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 6-[2-(2-methoxyethylamino)pyrimidin-4-yl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-[2-(2-methoxyethylamino)pyrimidin-4-yl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one
PubChem CID155594056
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name6-[2-(2-methoxyethylamino)pyrimidin-4-yl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one
SMILESCOCCNc1nccc(-c2ccc3ncn(Cc4cccc(OC)c4)c(=O)c3c2)n1
InChIInChI=1S/C23H23N5O3/c1-30-11-10-25-23-24-9-8-20(27-23)17-6-7-21-19(13-17)22(29)28(15-26-21)14-16-4-3-5-18(12-16)31-2/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,24,25,27)
InChIKeyCGZDVYUVQUIXNY-UHFFFAOYSA-N
XLogP2.97
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
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 6-[2-(2-methoxyethylamino)pyrimidin-4-yl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one?
The IUPAC name of 6-[2-(2-methoxyethylamino)pyrimidin-4-yl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one (CID 155594056) is 6-[2-(2-methoxyethylamino)pyrimidin-4-yl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-[2-(2-methoxyethylamino)pyrimidin-4-yl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one?
The canonical SMILES for 6-[2-(2-methoxyethylamino)pyrimidin-4-yl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one is COCCNc1nccc(-c2ccc3ncn(Cc4cccc(OC)c4)c(=O)c3c2)n1.
What is the InChIKey of 6-[2-(2-methoxyethylamino)pyrimidin-4-yl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one?
The InChIKey is CGZDVYUVQUIXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-30-11-10-25-23-24-9-8-20(27-23)17-6-7-21-19(13-17)22(29)28(15-26-21)14-16-4-3-5-18(12-16)31-2/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,24,25,27).
What are the key properties of 6-[2-(2-methoxyethylamino)pyrimidin-4-yl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one?
6-[2-(2-methoxyethylamino)pyrimidin-4-yl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one has a molecular weight of 417.47 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methoxyethylamino)pyrimidin-4-yl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 155594056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).