ethyl 5-methoxy-1-methyl-2-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate

C21H25N5O4 — CID 155590473

IUPACethyl 5-methoxy-1-methyl-2-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)Cc2ccc(-c3cnn(C)c3)cc2)n(C)c(=O)c1OC
InChIInChI=1S/C21H25N5O4/c1-6-30-20(28)17-18(29-5)19(27)26(4)21(23-17)24(2)12-14-7-9-15(10-8-14)16-11-22-25(3)13-16/h7-11,13H,6,12H2,1-5H3
InChIKeyRGNLZVDAIDHYNP-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.00
Rot. Bonds7

About ethyl 5-methoxy-1-methyl-2-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate

ethyl 5-methoxy-1-methyl-2-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate (PubChem CID 155590473) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl 5-methoxy-1-methyl-2-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-1-methyl-2-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate
PubChem CID155590473
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Nameethyl 5-methoxy-1-methyl-2-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)Cc2ccc(-c3cnn(C)c3)cc2)n(C)c(=O)c1OC
InChIInChI=1S/C21H25N5O4/c1-6-30-20(28)17-18(29-5)19(27)26(4)21(23-17)24(2)12-14-7-9-15(10-8-14)16-11-22-25(3)13-16/h7-11,13H,6,12H2,1-5H3
InChIKeyRGNLZVDAIDHYNP-UHFFFAOYSA-N
XLogP2.00
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-1-methyl-2-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-methoxy-1-methyl-2-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate (CID 155590473) is ethyl 5-methoxy-1-methyl-2-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-1-methyl-2-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-methoxy-1-methyl-2-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate is CCOC(=O)c1nc(N(C)Cc2ccc(-c3cnn(C)c3)cc2)n(C)c(=O)c1OC.
What is the InChIKey of ethyl 5-methoxy-1-methyl-2-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate?
The InChIKey is RGNLZVDAIDHYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-6-30-20(28)17-18(29-5)19(27)26(4)21(23-17)24(2)12-14-7-9-15(10-8-14)16-11-22-25(3)13-16/h7-11,13H,6,12H2,1-5H3.
What are the key properties of ethyl 5-methoxy-1-methyl-2-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate?
ethyl 5-methoxy-1-methyl-2-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-1-methyl-2-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 155590473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).