2-[3-(dimethylamino)propylamino]-4-hydroxy-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-6-one

C19H28N4O3 — CID 659174

IUPAC2-[3-(dimethylamino)propylamino]-4-hydroxy-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCC(C)Oc1ccc(Cc2c(O)nc(NCCCN(C)C)[nH]c2=O)cc1
InChIInChI=1S/C19H28N4O3/c1-13(2)26-15-8-6-14(7-9-15)12-16-17(24)21-19(22-18(16)25)20-10-5-11-23(3)4/h6-9,13H,5,10-12H2,1-4H3,(H3,20,21,22,24,25)
InChIKeyYOHZIHNJLSLWEN-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.22
Rot. Bonds9

About 2-[3-(dimethylamino)propylamino]-4-hydroxy-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-6-one

2-[3-(dimethylamino)propylamino]-4-hydroxy-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 659174) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylamino]-4-hydroxy-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylamino]-4-hydroxy-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID659174
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name2-[3-(dimethylamino)propylamino]-4-hydroxy-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCC(C)Oc1ccc(Cc2c(O)nc(NCCCN(C)C)[nH]c2=O)cc1
InChIInChI=1S/C19H28N4O3/c1-13(2)26-15-8-6-14(7-9-15)12-16-17(24)21-19(22-18(16)25)20-10-5-11-23(3)4/h6-9,13H,5,10-12H2,1-4H3,(H3,20,21,22,24,25)
InChIKeyYOHZIHNJLSLWEN-UHFFFAOYSA-N
XLogP2.22
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.22
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 2-[3-(dimethylamino)propylamino]-4-hydroxy-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-(dimethylamino)propylamino]-4-hydroxy-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-6-one (CID 659174) is 2-[3-(dimethylamino)propylamino]-4-hydroxy-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-(dimethylamino)propylamino]-4-hydroxy-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-(dimethylamino)propylamino]-4-hydroxy-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-6-one is CC(C)Oc1ccc(Cc2c(O)nc(NCCCN(C)C)[nH]c2=O)cc1.
What is the InChIKey of 2-[3-(dimethylamino)propylamino]-4-hydroxy-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is YOHZIHNJLSLWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-13(2)26-15-8-6-14(7-9-15)12-16-17(24)21-19(22-18(16)25)20-10-5-11-23(3)4/h6-9,13H,5,10-12H2,1-4H3,(H3,20,21,22,24,25).
What are the key properties of 2-[3-(dimethylamino)propylamino]-4-hydroxy-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-6-one?
2-[3-(dimethylamino)propylamino]-4-hydroxy-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 360.46 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylamino]-4-hydroxy-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 659174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).