N-pent-3-ynyl-6-propoxypyrimidin-4-amine

C12H17N3O — CID 116644597

IUPACN-pent-3-ynyl-6-propoxypyrimidin-4-amine
SMILESCC#CCCNc1cc(OCCC)ncn1
InChIInChI=1S/C12H17N3O/c1-3-5-6-7-13-11-9-12(15-10-14-11)16-8-4-2/h9-10H,4,6-8H2,1-2H3,(H,13,14,15)
InChIKeyCXSLTZZMGQUVGR-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.09
Rot. Bonds6

About N-pent-3-ynyl-6-propoxypyrimidin-4-amine

N-pent-3-ynyl-6-propoxypyrimidin-4-amine (PubChem CID 116644597) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is N-pent-3-ynyl-6-propoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-pent-3-ynyl-6-propoxypyrimidin-4-amine
PubChem CID116644597
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC NameN-pent-3-ynyl-6-propoxypyrimidin-4-amine
SMILESCC#CCCNc1cc(OCCC)ncn1
InChIInChI=1S/C12H17N3O/c1-3-5-6-7-13-11-9-12(15-10-14-11)16-8-4-2/h9-10H,4,6-8H2,1-2H3,(H,13,14,15)
InChIKeyCXSLTZZMGQUVGR-UHFFFAOYSA-N
XLogP2.09
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

6-methoxy-N-pent-3-ynylpyrimidin-4-amine
CID 116644427
N',N'-dimethyl-N-(6-propoxypyrimidin-4-yl)butane-1,4-diamine
CID 66328807
N-(2-phenoxyethyl)-6-propoxypyrimidin-4-amine
CID 66329980
N-[2-(3,5-difluorophenyl)ethyl]-6-propoxypyrimidin-4-amine
CID 66329398
N-(5-methylhexyl)-6-propoxypyrimidin-4-amine
CID 115326257
N-[3-(2-aminoethoxy)propyl]-6-propoxypyrimidin-4-amine
CID 106308236
N-methyl-2-[(6-propoxypyrimidin-4-yl)amino]ethanesulfonamide
CID 106337569
3-methyl-1-N-(6-propoxypyrimidin-4-yl)butane-1,2-diamine
CID 66331778
N-butan-2-yl-3-[(6-propoxypyrimidin-4-yl)amino]propanamide
CID 66329761
4-[[(6-propoxypyrimidin-4-yl)amino]methyl]phenol
CID 114332543
6-(2-methylpropoxy)-N-propylpyrimidin-4-amine
CID 80860454
N-(1H-imidazol-2-ylmethyl)-6-propoxypyrimidin-4-amine
CID 66329022

Frequently Asked Questions

What is the IUPAC name of N-pent-3-ynyl-6-propoxypyrimidin-4-amine?
The IUPAC name of N-pent-3-ynyl-6-propoxypyrimidin-4-amine (CID 116644597) is N-pent-3-ynyl-6-propoxypyrimidin-4-amine.
What is the SMILES notation for N-pent-3-ynyl-6-propoxypyrimidin-4-amine?
The canonical SMILES for N-pent-3-ynyl-6-propoxypyrimidin-4-amine is CC#CCCNc1cc(OCCC)ncn1.
What is the InChIKey of N-pent-3-ynyl-6-propoxypyrimidin-4-amine?
The InChIKey is CXSLTZZMGQUVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-3-5-6-7-13-11-9-12(15-10-14-11)16-8-4-2/h9-10H,4,6-8H2,1-2H3,(H,13,14,15).
What are the key properties of N-pent-3-ynyl-6-propoxypyrimidin-4-amine?
N-pent-3-ynyl-6-propoxypyrimidin-4-amine has a molecular weight of 219.29 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-3-ynyl-6-propoxypyrimidin-4-amine is sourced from PubChem (CID 116644597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).