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

C12H20N4O — CID 106182572

IUPAC4-N-(3-methylbut-2-enyl)-6-propan-2-yloxypyrimidine-4,5-diamine
SMILESCC(C)=CCNc1ncnc(OC(C)C)c1N
InChIInChI=1S/C12H20N4O/c1-8(2)5-6-14-11-10(13)12(16-7-15-11)17-9(3)4/h5,7,9H,6,13H2,1-4H3,(H,14,15,16)
InChIKeyPDQLPLIDLKDBHW-UHFFFAOYSA-N
MW236.32 g/mol
LogP2.22
Rot. Bonds5

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

4-N-(3-methylbut-2-enyl)-6-propan-2-yloxypyrimidine-4,5-diamine (PubChem CID 106182572) 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-propan-2-yloxypyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(3-methylbut-2-enyl)-6-propan-2-yloxypyrimidine-4,5-diamine
PubChem CID106182572
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name4-N-(3-methylbut-2-enyl)-6-propan-2-yloxypyrimidine-4,5-diamine
SMILESCC(C)=CCNc1ncnc(OC(C)C)c1N
InChIInChI=1S/C12H20N4O/c1-8(2)5-6-14-11-10(13)12(16-7-15-11)17-9(3)4/h5,7,9H,6,13H2,1-4H3,(H,14,15,16)
InChIKeyPDQLPLIDLKDBHW-UHFFFAOYSA-N
XLogP2.22
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 52.22
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-propoxypyrimidine-4,5-diamine
CID 106182344
1-[(5-amino-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106244013
4-N-[(4-chlorophenyl)methyl]-6-propan-2-yloxypyrimidine-4,5-diamine
CID 19150555
4-N-(2-phenylpropyl)-6-propan-2-yloxypyrimidine-4,5-diamine
CID 104591319
6-propan-2-yloxy-4-N-(3-propoxypropyl)pyrimidine-4,5-diamine
CID 82942129
6-propan-2-yloxy-4-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-4,5-diamine
CID 106426289
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-(2-morpholin-4-ylethyl)-6-propan-2-yloxypyrimidine-4,5-diamine
CID 19152522
4-N-[(4-methyl-3-pyridinyl)methyl]-6-propan-2-yloxypyrimidine-4,5-diamine
CID 114954606
2-[(5-amino-6-propan-2-yloxypyrimidin-4-yl)amino]-3-methylbutanamide
CID 106344020

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methylbut-2-enyl)-6-propan-2-yloxypyrimidine-4,5-diamine?
The IUPAC name of 4-N-(3-methylbut-2-enyl)-6-propan-2-yloxypyrimidine-4,5-diamine (CID 106182572) is 4-N-(3-methylbut-2-enyl)-6-propan-2-yloxypyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(3-methylbut-2-enyl)-6-propan-2-yloxypyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(3-methylbut-2-enyl)-6-propan-2-yloxypyrimidine-4,5-diamine is CC(C)=CCNc1ncnc(OC(C)C)c1N.
What is the InChIKey of 4-N-(3-methylbut-2-enyl)-6-propan-2-yloxypyrimidine-4,5-diamine?
The InChIKey is PDQLPLIDLKDBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-8(2)5-6-14-11-10(13)12(16-7-15-11)17-9(3)4/h5,7,9H,6,13H2,1-4H3,(H,14,15,16).
What are the key properties of 4-N-(3-methylbut-2-enyl)-6-propan-2-yloxypyrimidine-4,5-diamine?
4-N-(3-methylbut-2-enyl)-6-propan-2-yloxypyrimidine-4,5-diamine has a molecular weight of 236.32 g/mol, XLogP of 2.22, 5 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-propan-2-yloxypyrimidine-4,5-diamine is sourced from PubChem (CID 106182572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).