4-(3-aminopropyl)-5-tert-butyl-2-pyrimidin-2-yl-4H-pyrazol-3-one

C14H21N5O — CID 63971272

IUPAC4-(3-aminopropyl)-5-tert-butyl-2-pyrimidin-2-yl-4H-pyrazol-3-one
SMILESCC(C)(C)C1=NN(c2ncccn2)C(=O)C1CCCN
InChIInChI=1S/C14H21N5O/c1-14(2,3)11-10(6-4-7-15)12(20)19(18-11)13-16-8-5-9-17-13/h5,8-10H,4,6-7,15H2,1-3H3
InChIKeyVMXWAOHUIBRCFL-UHFFFAOYSA-N
MW275.36 g/mol
LogP1.58
Rot. Bonds4

About 4-(3-aminopropyl)-5-tert-butyl-2-pyrimidin-2-yl-4H-pyrazol-3-one

4-(3-aminopropyl)-5-tert-butyl-2-pyrimidin-2-yl-4H-pyrazol-3-one (PubChem CID 63971272) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 4-(3-aminopropyl)-5-tert-butyl-2-pyrimidin-2-yl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-(3-aminopropyl)-5-tert-butyl-2-pyrimidin-2-yl-4H-pyrazol-3-one
PubChem CID63971272
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name4-(3-aminopropyl)-5-tert-butyl-2-pyrimidin-2-yl-4H-pyrazol-3-one
SMILESCC(C)(C)C1=NN(c2ncccn2)C(=O)C1CCCN
InChIInChI=1S/C14H21N5O/c1-14(2,3)11-10(6-4-7-15)12(20)19(18-11)13-16-8-5-9-17-13/h5,8-10H,4,6-7,15H2,1-3H3
InChIKeyVMXWAOHUIBRCFL-UHFFFAOYSA-N
XLogP1.58
TPSA84.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-5-tert-butyl-2-pyrimidin-2-yl-4H-pyrazol-3-one?
The IUPAC name of 4-(3-aminopropyl)-5-tert-butyl-2-pyrimidin-2-yl-4H-pyrazol-3-one (CID 63971272) is 4-(3-aminopropyl)-5-tert-butyl-2-pyrimidin-2-yl-4H-pyrazol-3-one.
What is the SMILES notation for 4-(3-aminopropyl)-5-tert-butyl-2-pyrimidin-2-yl-4H-pyrazol-3-one?
The canonical SMILES for 4-(3-aminopropyl)-5-tert-butyl-2-pyrimidin-2-yl-4H-pyrazol-3-one is CC(C)(C)C1=NN(c2ncccn2)C(=O)C1CCCN.
What is the InChIKey of 4-(3-aminopropyl)-5-tert-butyl-2-pyrimidin-2-yl-4H-pyrazol-3-one?
The InChIKey is VMXWAOHUIBRCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O/c1-14(2,3)11-10(6-4-7-15)12(20)19(18-11)13-16-8-5-9-17-13/h5,8-10H,4,6-7,15H2,1-3H3.
What are the key properties of 4-(3-aminopropyl)-5-tert-butyl-2-pyrimidin-2-yl-4H-pyrazol-3-one?
4-(3-aminopropyl)-5-tert-butyl-2-pyrimidin-2-yl-4H-pyrazol-3-one has a molecular weight of 275.36 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-5-tert-butyl-2-pyrimidin-2-yl-4H-pyrazol-3-one is sourced from PubChem (CID 63971272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).