N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-2,2-dimethyl-1,3-dioxane-5-carboxamide

C30H30ClN5O5 — CID 118579697

IUPACN-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-2,2-dimethyl-1,3-dioxane-5-carboxamide
SMILESCc1ccc(Oc2ccc(Nc3ncc(NC(=O)C4COC(C)(C)OC4)c(=O)n3Cc3ccc(Cl)cc3)cc2)cn1
InChIInChI=1S/C30H30ClN5O5/c1-19-4-11-25(14-32-19)41-24-12-9-23(10-13-24)34-29-33-15-26(35-27(37)21-17-39-30(2,3)40-18-21)28(38)36(29)16-20-5-7-22(31)8-6-20/h4-15,21H,16-18H2,1-3H3,(H,33,34)(H,35,37)
InChIKeyIQPVOGTTXKTILA-UHFFFAOYSA-N
MW576.05 g/mol
LogP5.52
Rot. Bonds8

About N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-2,2-dimethyl-1,3-dioxane-5-carboxamide

N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-2,2-dimethyl-1,3-dioxane-5-carboxamide (PubChem CID 118579697) has the molecular formula C30H30ClN5O5 and a molecular weight of 576.05 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-2,2-dimethyl-1,3-dioxane-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-2,2-dimethyl-1,3-dioxane-5-carboxamide
PubChem CID118579697
Molecular FormulaC30H30ClN5O5
Molecular Weight576.05 g/mol
Exact Mass575.19
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-2,2-dimethyl-1,3-dioxane-5-carboxamide
SMILESCc1ccc(Oc2ccc(Nc3ncc(NC(=O)C4COC(C)(C)OC4)c(=O)n3Cc3ccc(Cl)cc3)cc2)cn1
InChIInChI=1S/C30H30ClN5O5/c1-19-4-11-25(14-32-19)41-24-12-9-23(10-13-24)34-29-33-15-26(35-27(37)21-17-39-30(2,3)40-18-21)28(38)36(29)16-20-5-7-22(31)8-6-20/h4-15,21H,16-18H2,1-3H3,(H,33,34)(H,35,37)
InChIKeyIQPVOGTTXKTILA-UHFFFAOYSA-N
XLogP5.52
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.05
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-2,2-dimethyl-1,3-dioxane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-2,2-dimethyl-1,3-dioxane-5-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-2,2-dimethyl-1,3-dioxane-5-carboxamide (CID 118579697) is N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-2,2-dimethyl-1,3-dioxane-5-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-2,2-dimethyl-1,3-dioxane-5-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-2,2-dimethyl-1,3-dioxane-5-carboxamide is Cc1ccc(Oc2ccc(Nc3ncc(NC(=O)C4COC(C)(C)OC4)c(=O)n3Cc3ccc(Cl)cc3)cc2)cn1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-2,2-dimethyl-1,3-dioxane-5-carboxamide?
The InChIKey is IQPVOGTTXKTILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O5/c1-19-4-11-25(14-32-19)41-24-12-9-23(10-13-24)34-29-33-15-26(35-27(37)21-17-39-30(2,3)40-18-21)28(38)36(29)16-20-5-7-22(31)8-6-20/h4-15,21H,16-18H2,1-3H3,(H,33,34)(H,35,37).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-2,2-dimethyl-1,3-dioxane-5-carboxamide?
N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-2,2-dimethyl-1,3-dioxane-5-carboxamide has a molecular weight of 576.05 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-2,2-dimethyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 118579697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).