2-[(2-methylpyrimidin-4-yl)methylamino]-N-prop-2-ynylpropanamide

C12H16N4O — CID 54901602

IUPAC2-[(2-methylpyrimidin-4-yl)methylamino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)NCc1ccnc(C)n1
InChIInChI=1S/C12H16N4O/c1-4-6-14-12(17)9(2)15-8-11-5-7-13-10(3)16-11/h1,5,7,9,15H,6,8H2,2-3H3,(H,14,17)
InChIKeyPPZWVDKNTKCUDL-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.01
Rot. Bonds5

About 2-[(2-methylpyrimidin-4-yl)methylamino]-N-prop-2-ynylpropanamide

2-[(2-methylpyrimidin-4-yl)methylamino]-N-prop-2-ynylpropanamide (PubChem CID 54901602) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-[(2-methylpyrimidin-4-yl)methylamino]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[(2-methylpyrimidin-4-yl)methylamino]-N-prop-2-ynylpropanamide
PubChem CID54901602
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name2-[(2-methylpyrimidin-4-yl)methylamino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)NCc1ccnc(C)n1
InChIInChI=1S/C12H16N4O/c1-4-6-14-12(17)9(2)15-8-11-5-7-13-10(3)16-11/h1,5,7,9,15H,6,8H2,2-3H3,(H,14,17)
InChIKeyPPZWVDKNTKCUDL-UHFFFAOYSA-N
XLogP0.01
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2-[(2-methylpyrimidin-4-yl)methylamino]propanamide
CID 54902257
2-methyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid
CID 114897739
3-[(2-methylpyrimidin-4-yl)methylamino]butanoic acid
CID 61015669
2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobutanoic acid
CID 103497934
N-[(2-methylpyrimidin-4-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 61016997
2-methyl-3-(methylamino)-N-[(2-methylpyrimidin-4-yl)methyl]propanamide
CID 79202738
2-[(2-methylpyrimidin-4-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79282923
1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 47328249
(2S)-2-amino-N-[(2-methylpyrimidin-4-yl)methyl]-2-phenylacetamide
CID 93444407
2-[(2-methylpyrimidin-4-yl)methylamino]hexanoic acid
CID 103241040
1-(3-methylpyrazin-2-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 102612485
2-[(2-methylpyrimidin-4-yl)methylsulfamoyl]propanoic acid
CID 54947709

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpyrimidin-4-yl)methylamino]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[(2-methylpyrimidin-4-yl)methylamino]-N-prop-2-ynylpropanamide (CID 54901602) is 2-[(2-methylpyrimidin-4-yl)methylamino]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[(2-methylpyrimidin-4-yl)methylamino]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[(2-methylpyrimidin-4-yl)methylamino]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)NCc1ccnc(C)n1.
What is the InChIKey of 2-[(2-methylpyrimidin-4-yl)methylamino]-N-prop-2-ynylpropanamide?
The InChIKey is PPZWVDKNTKCUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-4-6-14-12(17)9(2)15-8-11-5-7-13-10(3)16-11/h1,5,7,9,15H,6,8H2,2-3H3,(H,14,17).
What are the key properties of 2-[(2-methylpyrimidin-4-yl)methylamino]-N-prop-2-ynylpropanamide?
2-[(2-methylpyrimidin-4-yl)methylamino]-N-prop-2-ynylpropanamide has a molecular weight of 232.29 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpyrimidin-4-yl)methylamino]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 54901602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).