4-N-(3-methylbut-2-enyl)-6-propoxypyrimidine-4,5-diamine

C12H20N4O — CID 106182344

IUPAC4-N-(3-methylbut-2-enyl)-6-propoxypyrimidine-4,5-diamine
SMILESCCCOc1ncnc(NCC=C(C)C)c1N
InChIInChI=1S/C12H20N4O/c1-4-7-17-12-10(13)11(15-8-16-12)14-6-5-9(2)3/h5,8H,4,6-7,13H2,1-3H3,(H,14,15,16)
InChIKeyJIVHBFOTVSVUML-UHFFFAOYSA-N
MW236.32 g/mol
LogP2.23
Rot. Bonds6

About 4-N-(3-methylbut-2-enyl)-6-propoxypyrimidine-4,5-diamine

4-N-(3-methylbut-2-enyl)-6-propoxypyrimidine-4,5-diamine (PubChem CID 106182344) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 4-N-(3-methylbut-2-enyl)-6-propoxypyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(3-methylbut-2-enyl)-6-propoxypyrimidine-4,5-diamine
PubChem CID106182344
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name4-N-(3-methylbut-2-enyl)-6-propoxypyrimidine-4,5-diamine
SMILESCCCOc1ncnc(NCC=C(C)C)c1N
InChIInChI=1S/C12H20N4O/c1-4-7-17-12-10(13)11(15-8-16-12)14-6-5-9(2)3/h5,8H,4,6-7,13H2,1-3H3,(H,14,15,16)
InChIKeyJIVHBFOTVSVUML-UHFFFAOYSA-N
XLogP2.23
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-4-N-(3-methylbut-2-enyl)pyrimidine-4,5-diamine
CID 106182340
4-N-(3-methylbut-2-enyl)-6-propan-2-yloxypyrimidine-4,5-diamine
CID 106182572
2-[[(5-amino-6-propoxypyrimidin-4-yl)amino]methyl]-2-ethylbutan-1-ol
CID 106251360
3-[(5-amino-6-propoxypyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol
CID 106167427
2-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethoxy]acetamide
CID 106234455
4-N-[(2-methylcyclopropyl)methyl]-6-propoxypyrimidine-4,5-diamine
CID 113463651
3-[[(5-amino-6-propoxypyrimidin-4-yl)amino]methyl]hexan-1-ol
CID 106113772
6-ethoxy-4-N-ethylpyrimidine-4,5-diamine
CID 19135293
tert-butyl N-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethyl]carbamate
CID 104932898
4-N-(2-prop-2-enylsulfanylethyl)-6-propoxypyrimidine-4,5-diamine
CID 114187281
tert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate
CID 104932840
6-propoxy-4-N-(pyridazin-3-ylmethyl)pyrimidine-4,5-diamine
CID 106894823

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methylbut-2-enyl)-6-propoxypyrimidine-4,5-diamine?
The IUPAC name of 4-N-(3-methylbut-2-enyl)-6-propoxypyrimidine-4,5-diamine (CID 106182344) is 4-N-(3-methylbut-2-enyl)-6-propoxypyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(3-methylbut-2-enyl)-6-propoxypyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(3-methylbut-2-enyl)-6-propoxypyrimidine-4,5-diamine is CCCOc1ncnc(NCC=C(C)C)c1N.
What is the InChIKey of 4-N-(3-methylbut-2-enyl)-6-propoxypyrimidine-4,5-diamine?
The InChIKey is JIVHBFOTVSVUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-4-7-17-12-10(13)11(15-8-16-12)14-6-5-9(2)3/h5,8H,4,6-7,13H2,1-3H3,(H,14,15,16).
What are the key properties of 4-N-(3-methylbut-2-enyl)-6-propoxypyrimidine-4,5-diamine?
4-N-(3-methylbut-2-enyl)-6-propoxypyrimidine-4,5-diamine has a molecular weight of 236.32 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methylbut-2-enyl)-6-propoxypyrimidine-4,5-diamine is sourced from PubChem (CID 106182344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).