acetylene;6-(cyclopropylmethoxy)-2-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine;3-cyclopropylpyridine

C23H28N6OS — CID 144538425

IUPACacetylene;6-(cyclopropylmethoxy)-2-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine;3-cyclopropylpyridine
SMILESC#C.Cc1nc(NCc2nnc(C)s2)cc(OCC2CC2)n1.c1cncc(C2CC2)c1
InChIInChI=1S/C13H17N5OS.C8H9N.C2H2/c1-8-15-11(14-6-13-18-17-9(2)20-13)5-12(16-8)19-7-10-3-4-10;1-2-8(6-9-5-1)7-3-4-7;1-2/h5,10H,3-4,6-7H2,1-2H3,(H,14,15,16);1-2,5-7H,3-4H2;1-2H
InChIKeyITAXQTWHQBUCKW-UHFFFAOYSA-N
MW436.59 g/mol
LogP4.55
Rot. Bonds7

About acetylene;6-(cyclopropylmethoxy)-2-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine;3-cyclopropylpyridine

acetylene;6-(cyclopropylmethoxy)-2-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine;3-cyclopropylpyridine (PubChem CID 144538425) has the molecular formula C23H28N6OS and a molecular weight of 436.59 g/mol. Its IUPAC name is acetylene;6-(cyclopropylmethoxy)-2-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine;3-cyclopropylpyridine.

Molecular Properties

Compound Nameacetylene;6-(cyclopropylmethoxy)-2-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine;3-cyclopropylpyridine
PubChem CID144538425
Molecular FormulaC23H28N6OS
Molecular Weight436.59 g/mol
Exact Mass436.20
IUPAC Nameacetylene;6-(cyclopropylmethoxy)-2-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine;3-cyclopropylpyridine
SMILESC#C.Cc1nc(NCc2nnc(C)s2)cc(OCC2CC2)n1.c1cncc(C2CC2)c1
InChIInChI=1S/C13H17N5OS.C8H9N.C2H2/c1-8-15-11(14-6-13-18-17-9(2)20-13)5-12(16-8)19-7-10-3-4-10;1-2-8(6-9-5-1)7-3-4-7;1-2/h5,10H,3-4,6-7H2,1-2H3,(H,14,15,16);1-2,5-7H,3-4H2;1-2H
InChIKeyITAXQTWHQBUCKW-UHFFFAOYSA-N
XLogP4.55
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;6-(cyclopropylmethoxy)-2-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine;3-cyclopropylpyridine?
The IUPAC name of acetylene;6-(cyclopropylmethoxy)-2-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine;3-cyclopropylpyridine (CID 144538425) is acetylene;6-(cyclopropylmethoxy)-2-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine;3-cyclopropylpyridine.
What is the SMILES notation for acetylene;6-(cyclopropylmethoxy)-2-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine;3-cyclopropylpyridine?
The canonical SMILES for acetylene;6-(cyclopropylmethoxy)-2-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine;3-cyclopropylpyridine is C#C.Cc1nc(NCc2nnc(C)s2)cc(OCC2CC2)n1.c1cncc(C2CC2)c1.
What is the InChIKey of acetylene;6-(cyclopropylmethoxy)-2-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine;3-cyclopropylpyridine?
The InChIKey is ITAXQTWHQBUCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS.C8H9N.C2H2/c1-8-15-11(14-6-13-18-17-9(2)20-13)5-12(16-8)19-7-10-3-4-10;1-2-8(6-9-5-1)7-3-4-7;1-2/h5,10H,3-4,6-7H2,1-2H3,(H,14,15,16);1-2,5-7H,3-4H2;1-2H.
What are the key properties of acetylene;6-(cyclopropylmethoxy)-2-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine;3-cyclopropylpyridine?
acetylene;6-(cyclopropylmethoxy)-2-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine;3-cyclopropylpyridine has a molecular weight of 436.59 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;6-(cyclopropylmethoxy)-2-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine;3-cyclopropylpyridine is sourced from PubChem (CID 144538425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).