2-[3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-4-(oxolan-3-yl)-1H-pyrimidin-6-one

C21H25N5O2 — CID 135891036

IUPAC2-[3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-4-(oxolan-3-yl)-1H-pyrimidin-6-one
SMILESCN(CCn1cccn1)Cc1cccc(-c2nc(C3CCOC3)cc(=O)[nH]2)c1
InChIInChI=1S/C21H25N5O2/c1-25(9-10-26-8-3-7-22-26)14-16-4-2-5-17(12-16)21-23-19(13-20(27)24-21)18-6-11-28-15-18/h2-5,7-8,12-13,18H,6,9-11,14-15H2,1H3,(H,23,24,27)
InChIKeyYPBFUTPVUJBTHW-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.27
Rot. Bonds7

About 2-[3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-4-(oxolan-3-yl)-1H-pyrimidin-6-one

2-[3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-4-(oxolan-3-yl)-1H-pyrimidin-6-one (PubChem CID 135891036) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-4-(oxolan-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-4-(oxolan-3-yl)-1H-pyrimidin-6-one
PubChem CID135891036
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name2-[3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-4-(oxolan-3-yl)-1H-pyrimidin-6-one
SMILESCN(CCn1cccn1)Cc1cccc(-c2nc(C3CCOC3)cc(=O)[nH]2)c1
InChIInChI=1S/C21H25N5O2/c1-25(9-10-26-8-3-7-22-26)14-16-4-2-5-17(12-16)21-23-19(13-20(27)24-21)18-6-11-28-15-18/h2-5,7-8,12-13,18H,6,9-11,14-15H2,1H3,(H,23,24,27)
InChIKeyYPBFUTPVUJBTHW-UHFFFAOYSA-N
XLogP2.27
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-4-(oxolan-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-4-(oxolan-3-yl)-1H-pyrimidin-6-one (CID 135891036) is 2-[3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-4-(oxolan-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-4-(oxolan-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-4-(oxolan-3-yl)-1H-pyrimidin-6-one is CN(CCn1cccn1)Cc1cccc(-c2nc(C3CCOC3)cc(=O)[nH]2)c1.
What is the InChIKey of 2-[3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-4-(oxolan-3-yl)-1H-pyrimidin-6-one?
The InChIKey is YPBFUTPVUJBTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-25(9-10-26-8-3-7-22-26)14-16-4-2-5-17(12-16)21-23-19(13-20(27)24-21)18-6-11-28-15-18/h2-5,7-8,12-13,18H,6,9-11,14-15H2,1H3,(H,23,24,27).
What are the key properties of 2-[3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-4-(oxolan-3-yl)-1H-pyrimidin-6-one?
2-[3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-4-(oxolan-3-yl)-1H-pyrimidin-6-one has a molecular weight of 379.46 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-4-(oxolan-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135891036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).