3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]propyl]quinazolin-4-one

C17H21N5O — CID 131920058

IUPAC3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]propyl]quinazolin-4-one
SMILESCc1n[nH]c(C)c1CNC(C)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C17H21N5O/c1-11(18-8-15-12(2)20-21-13(15)3)9-22-10-19-16-7-5-4-6-14(16)17(22)23/h4-7,10-11,18H,8-9H2,1-3H3,(H,20,21)
InChIKeyNRAIBKPNBCKMKV-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.91
Rot. Bonds5

About 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]propyl]quinazolin-4-one

3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]propyl]quinazolin-4-one (PubChem CID 131920058) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]propyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]propyl]quinazolin-4-one
PubChem CID131920058
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]propyl]quinazolin-4-one
SMILESCc1n[nH]c(C)c1CNC(C)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C17H21N5O/c1-11(18-8-15-12(2)20-21-13(15)3)9-22-10-19-16-7-5-4-6-14(16)17(22)23/h4-7,10-11,18H,8-9H2,1-3H3,(H,20,21)
InChIKeyNRAIBKPNBCKMKV-UHFFFAOYSA-N
XLogP1.91
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R)-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]propyl]quinazolin-4-one
CID 137148228
2-[2-[[(2S)-1-(4-oxoquinazolin-3-yl)propan-2-yl]amino]ethyl]-1H-pyridazine-3,6-dione
CID 95230535
3-[2-[(5-methoxy-1H-indol-2-yl)methylamino]propyl]quinazolin-4-one
CID 56717154
3-[(2S)-2-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methylamino]propyl]quinazolin-4-one
CID 95213262
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(4-oxoquinazolin-3-yl)propanamide
CID 119070947
3-[3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 90506363
3-[2-(ethylamino)-3-methoxypropyl]quinazolin-4-one
CID 107506094
3-[2-(bromomethyl)butyl]quinazolin-4-one
CID 64995247
3-(3-amino-2-hydroxypropyl)quinazolin-4-one
CID 43212309
3-(3-methyl-2-oxobutyl)quinazolin-4-one
CID 78949362
3-propylquinazolin-4-one
CID 529124
3-[(5-methyl-1H-imidazol-4-yl)methyl]quinazolin-4-one
CID 10421762

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]propyl]quinazolin-4-one?
The IUPAC name of 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]propyl]quinazolin-4-one (CID 131920058) is 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]propyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]propyl]quinazolin-4-one?
The canonical SMILES for 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]propyl]quinazolin-4-one is Cc1n[nH]c(C)c1CNC(C)Cn1cnc2ccccc2c1=O.
What is the InChIKey of 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]propyl]quinazolin-4-one?
The InChIKey is NRAIBKPNBCKMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-11(18-8-15-12(2)20-21-13(15)3)9-22-10-19-16-7-5-4-6-14(16)17(22)23/h4-7,10-11,18H,8-9H2,1-3H3,(H,20,21).
What are the key properties of 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]propyl]quinazolin-4-one?
3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]propyl]quinazolin-4-one has a molecular weight of 311.39 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]propyl]quinazolin-4-one is sourced from PubChem (CID 131920058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).