4,6-dimethyl-N-pent-3-ynylpyrimidin-2-amine;N-(4,6-dimethylpyrimidin-2-yl)-N-pent-3-ynylacetamide;methane

C25H36N6O — CID 157258578

IUPAC4,6-dimethyl-N-pent-3-ynylpyrimidin-2-amine;N-(4,6-dimethylpyrimidin-2-yl)-N-pent-3-ynylacetamide;methane
SMILESC.CC#CCCN(C(C)=O)c1nc(C)cc(C)n1.CC#CCCNc1nc(C)cc(C)n1
InChIInChI=1S/C13H17N3O.C11H15N3.CH4/c1-5-6-7-8-16(12(4)17)13-14-10(2)9-11(3)15-13;1-4-5-6-7-12-11-13-9(2)8-10(3)14-11;/h9H,7-8H2,1-4H3;8H,6-7H2,1-3H3,(H,12,13,14);1H4
InChIKeyAXELDTSUHBNRKU-UHFFFAOYSA-N
MW436.60 g/mol
LogP4.41
Rot. Bonds6

About 4,6-dimethyl-N-pent-3-ynylpyrimidin-2-amine;N-(4,6-dimethylpyrimidin-2-yl)-N-pent-3-ynylacetamide;methane

4,6-dimethyl-N-pent-3-ynylpyrimidin-2-amine;N-(4,6-dimethylpyrimidin-2-yl)-N-pent-3-ynylacetamide;methane (PubChem CID 157258578) has the molecular formula C25H36N6O and a molecular weight of 436.60 g/mol. Its IUPAC name is 4,6-dimethyl-N-pent-3-ynylpyrimidin-2-amine;N-(4,6-dimethylpyrimidin-2-yl)-N-pent-3-ynylacetamide;methane.

Molecular Properties

Compound Name4,6-dimethyl-N-pent-3-ynylpyrimidin-2-amine;N-(4,6-dimethylpyrimidin-2-yl)-N-pent-3-ynylacetamide;methane
PubChem CID157258578
Molecular FormulaC25H36N6O
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC Name4,6-dimethyl-N-pent-3-ynylpyrimidin-2-amine;N-(4,6-dimethylpyrimidin-2-yl)-N-pent-3-ynylacetamide;methane
SMILESC.CC#CCCN(C(C)=O)c1nc(C)cc(C)n1.CC#CCCNc1nc(C)cc(C)n1
InChIInChI=1S/C13H17N3O.C11H15N3.CH4/c1-5-6-7-8-16(12(4)17)13-14-10(2)9-11(3)15-13;1-4-5-6-7-12-11-13-9(2)8-10(3)14-11;/h9H,7-8H2,1-4H3;8H,6-7H2,1-3H3,(H,12,13,14);1H4
InChIKeyAXELDTSUHBNRKU-UHFFFAOYSA-N
XLogP4.41
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-pent-3-ynylpyrimidin-2-amine
CID 116644591
N-(4,6-dimethylpyrimidin-2-yl)hept-5-ynamide
CID 154505217
2,6-dimethyl-N-pent-3-ynylpyrimidin-4-amine
CID 116644585
6-methyl-2-(pent-3-ynylamino)pyridine-3-carboxylic acid
CID 116645397
N-cyclopropyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide
CID 79393988
N-(4,6-dimethylpyrimidin-2-yl)-N',N'-diethylpropane-1,3-diamine
CID 504351
ethane;6-methyl-4-(pent-3-ynylamino)pyridine-3-carbonitrile
CID 142393059
N,N'-bis(4-methoxy-6-methylpyrimidin-2-yl)-N'-methylethane-1,2-diamine
CID 166233772
4,6-dimethyl-N-(2-methylsulfinylethyl)pyrimidin-2-amine
CID 115631573
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755
2-tert-butyl-6-(pent-3-ynylamino)pyridine-4-carboxylic acid
CID 116644346
N-[3-(dimethylamino)propyl]-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
CID 109325406

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-pent-3-ynylpyrimidin-2-amine;N-(4,6-dimethylpyrimidin-2-yl)-N-pent-3-ynylacetamide;methane?
The IUPAC name of 4,6-dimethyl-N-pent-3-ynylpyrimidin-2-amine;N-(4,6-dimethylpyrimidin-2-yl)-N-pent-3-ynylacetamide;methane (CID 157258578) is 4,6-dimethyl-N-pent-3-ynylpyrimidin-2-amine;N-(4,6-dimethylpyrimidin-2-yl)-N-pent-3-ynylacetamide;methane.
What is the SMILES notation for 4,6-dimethyl-N-pent-3-ynylpyrimidin-2-amine;N-(4,6-dimethylpyrimidin-2-yl)-N-pent-3-ynylacetamide;methane?
The canonical SMILES for 4,6-dimethyl-N-pent-3-ynylpyrimidin-2-amine;N-(4,6-dimethylpyrimidin-2-yl)-N-pent-3-ynylacetamide;methane is C.CC#CCCN(C(C)=O)c1nc(C)cc(C)n1.CC#CCCNc1nc(C)cc(C)n1.
What is the InChIKey of 4,6-dimethyl-N-pent-3-ynylpyrimidin-2-amine;N-(4,6-dimethylpyrimidin-2-yl)-N-pent-3-ynylacetamide;methane?
The InChIKey is AXELDTSUHBNRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O.C11H15N3.CH4/c1-5-6-7-8-16(12(4)17)13-14-10(2)9-11(3)15-13;1-4-5-6-7-12-11-13-9(2)8-10(3)14-11;/h9H,7-8H2,1-4H3;8H,6-7H2,1-3H3,(H,12,13,14);1H4.
What are the key properties of 4,6-dimethyl-N-pent-3-ynylpyrimidin-2-amine;N-(4,6-dimethylpyrimidin-2-yl)-N-pent-3-ynylacetamide;methane?
4,6-dimethyl-N-pent-3-ynylpyrimidin-2-amine;N-(4,6-dimethylpyrimidin-2-yl)-N-pent-3-ynylacetamide;methane has a molecular weight of 436.60 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-pent-3-ynylpyrimidin-2-amine;N-(4,6-dimethylpyrimidin-2-yl)-N-pent-3-ynylacetamide;methane is sourced from PubChem (CID 157258578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).