4-propan-2-yloxy-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-2-amine

C12H17N3OS — CID 114187948

IUPAC4-propan-2-yloxy-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-2-amine
SMILESC#CCSCCNc1nccc(OC(C)C)n1
InChIInChI=1S/C12H17N3OS/c1-4-8-17-9-7-14-12-13-6-5-11(15-12)16-10(2)3/h1,5-6,10H,7-9H2,2-3H3,(H,13,14,15)
InChIKeyVETGPWCSKCRIBF-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.04
Rot. Bonds7

About 4-propan-2-yloxy-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-2-amine

4-propan-2-yloxy-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-2-amine (PubChem CID 114187948) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 4-propan-2-yloxy-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-propan-2-yloxy-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-2-amine
PubChem CID114187948
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name4-propan-2-yloxy-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-2-amine
SMILESC#CCSCCNc1nccc(OC(C)C)n1
InChIInChI=1S/C12H17N3OS/c1-4-8-17-9-7-14-12-13-6-5-11(15-12)16-10(2)3/h1,5-6,10H,7-9H2,2-3H3,(H,13,14,15)
InChIKeyVETGPWCSKCRIBF-UHFFFAOYSA-N
XLogP2.04
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-propan-2-yloxy-N-propylpyrimidin-2-amine
CID 80860726
N-(2-methoxyethyl)-4-propan-2-yloxypyrimidin-2-amine
CID 112636373
N-(4-methylpentyl)-4-propan-2-yloxypyrimidin-2-amine
CID 112636998
2-methyl-N'-(4-propan-2-yloxypyrimidin-2-yl)pentane-1,5-diamine
CID 114151108
N'-(4-propan-2-yloxypyrimidin-2-yl)hexane-1,6-diamine
CID 114008164
N-(2-phenylethyl)-4-propan-2-yloxypyrimidin-2-amine
CID 112636503
N'-(4-propan-2-yloxypyrimidin-2-yl)pentane-1,5-diamine
CID 107323665
N-(2-piperidin-1-ylethyl)-4-propan-2-yloxypyrimidin-2-amine
CID 112637281
N-[2-(2-aminoethoxy)ethyl]-4-propan-2-yloxypyrimidin-2-amine
CID 112639457
N-[2-(5-bromothiophen-2-yl)ethyl]-4-propan-2-yloxypyrimidin-2-amine
CID 106048968
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-propan-2-yloxypyrimidin-2-amine
CID 114537660
4-propan-2-yloxy-N-prop-2-enylpyrimidin-2-amine
CID 112637442

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxy-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-2-amine?
The IUPAC name of 4-propan-2-yloxy-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-2-amine (CID 114187948) is 4-propan-2-yloxy-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-propan-2-yloxy-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-2-amine?
The canonical SMILES for 4-propan-2-yloxy-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-2-amine is C#CCSCCNc1nccc(OC(C)C)n1.
What is the InChIKey of 4-propan-2-yloxy-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-2-amine?
The InChIKey is VETGPWCSKCRIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-4-8-17-9-7-14-12-13-6-5-11(15-12)16-10(2)3/h1,5-6,10H,7-9H2,2-3H3,(H,13,14,15).
What are the key properties of 4-propan-2-yloxy-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-2-amine?
4-propan-2-yloxy-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-2-amine has a molecular weight of 251.35 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxy-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-2-amine is sourced from PubChem (CID 114187948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).