methyl 3-[2-amino-4-(ethylamino)-6-methylpyrimidin-5-yl]prop-2-enoate

C11H16N4O2 — CID 123886095

IUPACmethyl 3-[2-amino-4-(ethylamino)-6-methylpyrimidin-5-yl]prop-2-enoate
SMILESCCNc1nc(N)nc(C)c1C=CC(=O)OC
InChIInChI=1S/C11H16N4O2/c1-4-13-10-8(5-6-9(16)17-3)7(2)14-11(12)15-10/h5-6H,4H2,1-3H3,(H3,12,13,14,15)
InChIKeyKFTWVBWENIFRKQ-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.99
Rot. Bonds4

About methyl 3-[2-amino-4-(ethylamino)-6-methylpyrimidin-5-yl]prop-2-enoate

methyl 3-[2-amino-4-(ethylamino)-6-methylpyrimidin-5-yl]prop-2-enoate (PubChem CID 123886095) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 3-[2-amino-4-(ethylamino)-6-methylpyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-amino-4-(ethylamino)-6-methylpyrimidin-5-yl]prop-2-enoate
PubChem CID123886095
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Namemethyl 3-[2-amino-4-(ethylamino)-6-methylpyrimidin-5-yl]prop-2-enoate
SMILESCCNc1nc(N)nc(C)c1C=CC(=O)OC
InChIInChI=1S/C11H16N4O2/c1-4-13-10-8(5-6-9(16)17-3)7(2)14-11(12)15-10/h5-6H,4H2,1-3H3,(H3,12,13,14,15)
InChIKeyKFTWVBWENIFRKQ-UHFFFAOYSA-N
XLogP0.99
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-amino-4-(ethylamino)-6-methylpyrimidin-5-yl]prop-2-enoate?
The IUPAC name of methyl 3-[2-amino-4-(ethylamino)-6-methylpyrimidin-5-yl]prop-2-enoate (CID 123886095) is methyl 3-[2-amino-4-(ethylamino)-6-methylpyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-amino-4-(ethylamino)-6-methylpyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-amino-4-(ethylamino)-6-methylpyrimidin-5-yl]prop-2-enoate is CCNc1nc(N)nc(C)c1C=CC(=O)OC.
What is the InChIKey of methyl 3-[2-amino-4-(ethylamino)-6-methylpyrimidin-5-yl]prop-2-enoate?
The InChIKey is KFTWVBWENIFRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-4-13-10-8(5-6-9(16)17-3)7(2)14-11(12)15-10/h5-6H,4H2,1-3H3,(H3,12,13,14,15).
What are the key properties of methyl 3-[2-amino-4-(ethylamino)-6-methylpyrimidin-5-yl]prop-2-enoate?
methyl 3-[2-amino-4-(ethylamino)-6-methylpyrimidin-5-yl]prop-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-amino-4-(ethylamino)-6-methylpyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 123886095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).