3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione

C32H33ClN6O4 — CID 170961390

IUPAC3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione
SMILESCOc1ccc(CN2CCOC(Cc3c(C)cc(Cl)cc3-c3ncnn4cc(Cn5c(=O)ccn(C)c5=O)cc34)C2)cc1
InChIInChI=1S/C32H33ClN6O4/c1-21-12-24(33)14-28(27(21)15-26-19-37(10-11-43-26)16-22-4-6-25(42-3)7-5-22)31-29-13-23(18-39(29)35-20-34-31)17-38-30(40)8-9-36(2)32(38)41/h4-9,12-14,18,20,26H,10-11,15-17,19H2,1-3H3
InChIKeyVCFQZWWLUKZPKX-UHFFFAOYSA-N
MW601.11 g/mol
LogP3.72
Rot. Bonds8

About 3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione

3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione (PubChem CID 170961390) has the molecular formula C32H33ClN6O4 and a molecular weight of 601.11 g/mol. Its IUPAC name is 3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione
PubChem CID170961390
Molecular FormulaC32H33ClN6O4
Molecular Weight601.11 g/mol
Exact Mass600.23
IUPAC Name3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione
SMILESCOc1ccc(CN2CCOC(Cc3c(C)cc(Cl)cc3-c3ncnn4cc(Cn5c(=O)ccn(C)c5=O)cc34)C2)cc1
InChIInChI=1S/C32H33ClN6O4/c1-21-12-24(33)14-28(27(21)15-26-19-37(10-11-43-26)16-22-4-6-25(42-3)7-5-22)31-29-13-23(18-39(29)35-20-34-31)17-38-30(40)8-9-36(2)32(38)41/h4-9,12-14,18,20,26H,10-11,15-17,19H2,1-3H3
InChIKeyVCFQZWWLUKZPKX-UHFFFAOYSA-N
XLogP3.72
TPSA95.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.11
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione (CID 170961390) is 3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione is COc1ccc(CN2CCOC(Cc3c(C)cc(Cl)cc3-c3ncnn4cc(Cn5c(=O)ccn(C)c5=O)cc34)C2)cc1.
What is the InChIKey of 3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is VCFQZWWLUKZPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O4/c1-21-12-24(33)14-28(27(21)15-26-19-37(10-11-43-26)16-22-4-6-25(42-3)7-5-22)31-29-13-23(18-39(29)35-20-34-31)17-38-30(40)8-9-36(2)32(38)41/h4-9,12-14,18,20,26H,10-11,15-17,19H2,1-3H3.
What are the key properties of 3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione?
3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 601.11 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 170961390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).