6-propan-2-yloxy-4-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-4,5-diamine

C12H18N4OS — CID 106426289

IUPAC6-propan-2-yloxy-4-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-4,5-diamine
SMILESC#CCSCCNc1ncnc(OC(C)C)c1N
InChIInChI=1S/C12H18N4OS/c1-4-6-18-7-5-14-11-10(13)12(16-8-15-11)17-9(2)3/h1,8-9H,5-7,13H2,2-3H3,(H,14,15,16)
InChIKeyJRNKDVYRGOKQCR-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.62
Rot. Bonds7

About 6-propan-2-yloxy-4-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-4,5-diamine

6-propan-2-yloxy-4-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-4,5-diamine (PubChem CID 106426289) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 6-propan-2-yloxy-4-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-propan-2-yloxy-4-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-4,5-diamine
PubChem CID106426289
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name6-propan-2-yloxy-4-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-4,5-diamine
SMILESC#CCSCCNc1ncnc(OC(C)C)c1N
InChIInChI=1S/C12H18N4OS/c1-4-6-18-7-5-14-11-10(13)12(16-8-15-11)17-9(2)3/h1,8-9H,5-7,13H2,2-3H3,(H,14,15,16)
InChIKeyJRNKDVYRGOKQCR-UHFFFAOYSA-N
XLogP1.62
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.62
H-Bond Donors ≤ 52
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

6-propan-2-yloxy-4-N-(3-propoxypropyl)pyrimidine-4,5-diamine
CID 82942129
6-propan-2-yloxy-4-N-(2-thiophen-2-ylethyl)pyrimidine-4,5-diamine
CID 19152546
4-N-(3-cyclopentylpropyl)-6-propan-2-yloxypyrimidine-4,5-diamine
CID 106007220
4-N-(3-methylbut-2-enyl)-6-propan-2-yloxypyrimidine-4,5-diamine
CID 106182572
4-N-(2-morpholin-4-ylethyl)-6-propan-2-yloxypyrimidine-4,5-diamine
CID 19152522
4-propan-2-yloxy-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-2-amine
CID 114187948
1-[(5-amino-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106244013
4-N-(2-phenylpropyl)-6-propan-2-yloxypyrimidine-4,5-diamine
CID 104591319
4-N-[(4-chlorophenyl)methyl]-6-propan-2-yloxypyrimidine-4,5-diamine
CID 19150555
4-N-(3-imidazol-1-ylpropyl)-6-propan-2-yloxypyrimidine-4,5-diamine
CID 19152530
3-[2-[(5-amino-6-ethoxypyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 114171712
5-chloro-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine
CID 102975894

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yloxy-4-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-propan-2-yloxy-4-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-4,5-diamine (CID 106426289) is 6-propan-2-yloxy-4-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-propan-2-yloxy-4-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-propan-2-yloxy-4-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-4,5-diamine is C#CCSCCNc1ncnc(OC(C)C)c1N.
What is the InChIKey of 6-propan-2-yloxy-4-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-4,5-diamine?
The InChIKey is JRNKDVYRGOKQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-4-6-18-7-5-14-11-10(13)12(16-8-15-11)17-9(2)3/h1,8-9H,5-7,13H2,2-3H3,(H,14,15,16).
What are the key properties of 6-propan-2-yloxy-4-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-4,5-diamine?
6-propan-2-yloxy-4-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-4,5-diamine has a molecular weight of 266.37 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yloxy-4-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 106426289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).