ethyl 2-[(2Z)-1-amino-6-chloro-2-ethylidene-4-methylpyrimidin-5-yl]acetate;ethyl 2-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)acetate;methane

C23H34ClN7O4 — CID 143440091

IUPACethyl 2-[(2Z)-1-amino-6-chloro-2-ethylidene-4-methylpyrimidin-5-yl]acetate;ethyl 2-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)acetate;methane
SMILESC.C/C=C1/N=C(C)C(CC(=O)OCC)=C(Cl)N1N.CCOC(=O)Cc1c(C)nc2ccnn2c1N
InChIInChI=1S/C11H16ClN3O2.C11H14N4O2.CH4/c1-4-9-14-7(3)8(11(12)15(9)13)6-10(16)17-5-2;1-3-17-10(16)6-8-7(2)14-9-4-5-13-15(9)11(8)12;/h4H,5-6,13H2,1-3H3;4-5H,3,6,12H2,1-2H3;1H4/b9-4-;;
InChIKeyQRPSJRIXERTJFI-FPAIPBCFSA-N
MW508.02 g/mol
LogP3.26
Rot. Bonds6

About ethyl 2-[(2Z)-1-amino-6-chloro-2-ethylidene-4-methylpyrimidin-5-yl]acetate;ethyl 2-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)acetate;methane

ethyl 2-[(2Z)-1-amino-6-chloro-2-ethylidene-4-methylpyrimidin-5-yl]acetate;ethyl 2-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)acetate;methane (PubChem CID 143440091) has the molecular formula C23H34ClN7O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is ethyl 2-[(2Z)-1-amino-6-chloro-2-ethylidene-4-methylpyrimidin-5-yl]acetate;ethyl 2-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)acetate;methane.

Molecular Properties

Compound Nameethyl 2-[(2Z)-1-amino-6-chloro-2-ethylidene-4-methylpyrimidin-5-yl]acetate;ethyl 2-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)acetate;methane
PubChem CID143440091
Molecular FormulaC23H34ClN7O4
Molecular Weight508.02 g/mol
Exact Mass507.24
IUPAC Nameethyl 2-[(2Z)-1-amino-6-chloro-2-ethylidene-4-methylpyrimidin-5-yl]acetate;ethyl 2-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)acetate;methane
SMILESC.C/C=C1/N=C(C)C(CC(=O)OCC)=C(Cl)N1N.CCOC(=O)Cc1c(C)nc2ccnn2c1N
InChIInChI=1S/C11H16ClN3O2.C11H14N4O2.CH4/c1-4-9-14-7(3)8(11(12)15(9)13)6-10(16)17-5-2;1-3-17-10(16)6-8-7(2)14-9-4-5-13-15(9)11(8)12;/h4H,5-6,13H2,1-3H3;4-5H,3,6,12H2,1-2H3;1H4/b9-4-;;
InChIKeyQRPSJRIXERTJFI-FPAIPBCFSA-N
XLogP3.26
TPSA150.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2Z)-1-amino-6-chloro-2-ethylidene-4-methylpyrimidin-5-yl]acetate;ethyl 2-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)acetate;methane?
The IUPAC name of ethyl 2-[(2Z)-1-amino-6-chloro-2-ethylidene-4-methylpyrimidin-5-yl]acetate;ethyl 2-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)acetate;methane (CID 143440091) is ethyl 2-[(2Z)-1-amino-6-chloro-2-ethylidene-4-methylpyrimidin-5-yl]acetate;ethyl 2-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)acetate;methane.
What is the SMILES notation for ethyl 2-[(2Z)-1-amino-6-chloro-2-ethylidene-4-methylpyrimidin-5-yl]acetate;ethyl 2-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)acetate;methane?
The canonical SMILES for ethyl 2-[(2Z)-1-amino-6-chloro-2-ethylidene-4-methylpyrimidin-5-yl]acetate;ethyl 2-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)acetate;methane is C.C/C=C1/N=C(C)C(CC(=O)OCC)=C(Cl)N1N.CCOC(=O)Cc1c(C)nc2ccnn2c1N.
What is the InChIKey of ethyl 2-[(2Z)-1-amino-6-chloro-2-ethylidene-4-methylpyrimidin-5-yl]acetate;ethyl 2-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)acetate;methane?
The InChIKey is QRPSJRIXERTJFI-FPAIPBCFSA-N. The full InChI is InChI=1S/C11H16ClN3O2.C11H14N4O2.CH4/c1-4-9-14-7(3)8(11(12)15(9)13)6-10(16)17-5-2;1-3-17-10(16)6-8-7(2)14-9-4-5-13-15(9)11(8)12;/h4H,5-6,13H2,1-3H3;4-5H,3,6,12H2,1-2H3;1H4/b9-4-;;.
What are the key properties of ethyl 2-[(2Z)-1-amino-6-chloro-2-ethylidene-4-methylpyrimidin-5-yl]acetate;ethyl 2-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)acetate;methane?
ethyl 2-[(2Z)-1-amino-6-chloro-2-ethylidene-4-methylpyrimidin-5-yl]acetate;ethyl 2-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)acetate;methane has a molecular weight of 508.02 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2Z)-1-amino-6-chloro-2-ethylidene-4-methylpyrimidin-5-yl]acetate;ethyl 2-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)acetate;methane is sourced from PubChem (CID 143440091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).