4-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylanilino)-1H-pyrimidin-6-one

C20H22N4O2 — CID 169101437

IUPAC4-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylanilino)-1H-pyrimidin-6-one
SMILESCc1c(Nc2nc(CNCCO)cc(=O)[nH]2)cccc1-c1ccccc1
InChIInChI=1S/C20H22N4O2/c1-14-17(15-6-3-2-4-7-15)8-5-9-18(14)23-20-22-16(12-19(26)24-20)13-21-10-11-25/h2-9,12,21,25H,10-11,13H2,1H3,(H2,22,23,24,26)
InChIKeyFRTMFABEBQNTDL-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.57
Rot. Bonds7

About 4-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylanilino)-1H-pyrimidin-6-one

4-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylanilino)-1H-pyrimidin-6-one (PubChem CID 169101437) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylanilino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylanilino)-1H-pyrimidin-6-one
PubChem CID169101437
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name4-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylanilino)-1H-pyrimidin-6-one
SMILESCc1c(Nc2nc(CNCCO)cc(=O)[nH]2)cccc1-c1ccccc1
InChIInChI=1S/C20H22N4O2/c1-14-17(15-6-3-2-4-7-15)8-5-9-18(14)23-20-22-16(12-19(26)24-20)13-21-10-11-25/h2-9,12,21,25H,10-11,13H2,1H3,(H2,22,23,24,26)
InChIKeyFRTMFABEBQNTDL-UHFFFAOYSA-N
XLogP2.57
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 4-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylanilino)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylanilino)-1H-pyrimidin-6-one (CID 169101437) is 4-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylanilino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylanilino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylanilino)-1H-pyrimidin-6-one is Cc1c(Nc2nc(CNCCO)cc(=O)[nH]2)cccc1-c1ccccc1.
What is the InChIKey of 4-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylanilino)-1H-pyrimidin-6-one?
The InChIKey is FRTMFABEBQNTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-14-17(15-6-3-2-4-7-15)8-5-9-18(14)23-20-22-16(12-19(26)24-20)13-21-10-11-25/h2-9,12,21,25H,10-11,13H2,1H3,(H2,22,23,24,26).
What are the key properties of 4-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylanilino)-1H-pyrimidin-6-one?
4-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylanilino)-1H-pyrimidin-6-one has a molecular weight of 350.42 g/mol, XLogP of 2.57, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylanilino)-1H-pyrimidin-6-one is sourced from PubChem (CID 169101437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).