N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide

C27H26ClN5O5 — CID 118579711

IUPACN-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide
SMILESCc1ccc(Oc2ccc(Nc3ncc(NC(=O)C(CO)CO)c(=O)n3Cc3ccc(Cl)cc3)cc2)cn1
InChIInChI=1S/C27H26ClN5O5/c1-17-2-9-23(12-29-17)38-22-10-7-21(8-11-22)31-27-30-13-24(32-25(36)19(15-34)16-35)26(37)33(27)14-18-3-5-20(28)6-4-18/h2-13,19,34-35H,14-16H2,1H3,(H,30,31)(H,32,36)
InChIKeyUDXYDKVTYNXTLJ-UHFFFAOYSA-N
MW535.99 g/mol
LogP3.72
Rot. Bonds10

About N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide

N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide (PubChem CID 118579711) has the molecular formula C27H26ClN5O5 and a molecular weight of 535.99 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide
PubChem CID118579711
Molecular FormulaC27H26ClN5O5
Molecular Weight535.99 g/mol
Exact Mass535.16
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide
SMILESCc1ccc(Oc2ccc(Nc3ncc(NC(=O)C(CO)CO)c(=O)n3Cc3ccc(Cl)cc3)cc2)cn1
InChIInChI=1S/C27H26ClN5O5/c1-17-2-9-23(12-29-17)38-22-10-7-21(8-11-22)31-27-30-13-24(32-25(36)19(15-34)16-35)26(37)33(27)14-18-3-5-20(28)6-4-18/h2-13,19,34-35H,14-16H2,1H3,(H,30,31)(H,32,36)
InChIKeyUDXYDKVTYNXTLJ-UHFFFAOYSA-N
XLogP3.72
TPSA138.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.99
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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]-3-hydroxy-2-(hydroxymethyl)propanamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide (CID 118579711) is N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide is Cc1ccc(Oc2ccc(Nc3ncc(NC(=O)C(CO)CO)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]-3-hydroxy-2-(hydroxymethyl)propanamide?
The InChIKey is UDXYDKVTYNXTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O5/c1-17-2-9-23(12-29-17)38-22-10-7-21(8-11-22)31-27-30-13-24(32-25(36)19(15-34)16-35)26(37)33(27)14-18-3-5-20(28)6-4-18/h2-13,19,34-35H,14-16H2,1H3,(H,30,31)(H,32,36).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide?
N-[1-[(4-chlorophenyl)methyl]-2-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide has a molecular weight of 535.99 g/mol, XLogP of 3.72, 10 rotatable bonds, 4 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]-3-hydroxy-2-(hydroxymethyl)propanamide is sourced from PubChem (CID 118579711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).