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-(2,2-Dimethylpropoxy)pyrimidin-2-amine
CID 122536474
6-(2-methylsulfanylethoxy)-N-propan-2-ylpyrimidin-4-amine
CID 172434025
4-Ethoxy-2-(ethylthio)pyrimidine
CID 12808413
N-butyl-4-propan-2-yloxypyrimidin-2-amine
CID 21630673
N-cycloheptyl-4-propan-2-yloxypyrimidin-2-amine
CID 112636624
2-(4,4-Difluorobut-3-enylsulfanyl)-4-propan-2-yloxypyrimidine
CID 21478906
N-ethyl-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
CID 80858911
4-(2,2-difluoroethoxy)-N-ethylpyrimidin-2-amine
CID 82009220
N-ethyl-4-(3-fluoropropoxy)pyrimidin-2-amine
CID 167071717
4-Ethoxypyrimidin-2-amine
CID 459809
4-Ethoxy-2-cyanoimino-1h-pyrimidine
CID 132275772
N-propyl-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
CID 80859439

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).