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

C26H26ClN5O4 — CID 134823135

IUPACN-[1-[(4-chlorophenyl)methyl]-2-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]propanamide
SMILESCCC(=O)NC1CN=C(Nc2ccc(Oc3ccc(CO)nc3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H26ClN5O4/c1-2-24(34)31-23-14-29-26(32(25(23)35)15-17-3-5-18(27)6-4-17)30-19-7-10-21(11-8-19)36-22-12-9-20(16-33)28-13-22/h3-13,23,33H,2,14-16H2,1H3,(H,29,30)(H,31,34)
InChIKeyGGOGBHPLXHNQKF-UHFFFAOYSA-N
MW507.98 g/mol
LogP3.72
Rot. Bonds8

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

N-[1-[(4-chlorophenyl)methyl]-2-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]propanamide (PubChem CID 134823135) has the molecular formula C26H26ClN5O4 and a molecular weight of 507.98 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-2-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]propanamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-2-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]propanamide
PubChem CID134823135
Molecular FormulaC26H26ClN5O4
Molecular Weight507.98 g/mol
Exact Mass507.17
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-2-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]propanamide
SMILESCCC(=O)NC1CN=C(Nc2ccc(Oc3ccc(CO)nc3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H26ClN5O4/c1-2-24(34)31-23-14-29-26(32(25(23)35)15-17-3-5-18(27)6-4-17)30-19-7-10-21(11-8-19)36-22-12-9-20(16-33)28-13-22/h3-13,23,33H,2,14-16H2,1H3,(H,29,30)(H,31,34)
InChIKeyGGOGBHPLXHNQKF-UHFFFAOYSA-N
XLogP3.72
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.98
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]propanamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]propanamide (CID 134823135) is N-[1-[(4-chlorophenyl)methyl]-2-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]propanamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-2-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]propanamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-2-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]propanamide is CCC(=O)NC1CN=C(Nc2ccc(Oc3ccc(CO)nc3)cc2)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-2-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]propanamide?
The InChIKey is GGOGBHPLXHNQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O4/c1-2-24(34)31-23-14-29-26(32(25(23)35)15-17-3-5-18(27)6-4-17)30-19-7-10-21(11-8-19)36-22-12-9-20(16-33)28-13-22/h3-13,23,33H,2,14-16H2,1H3,(H,29,30)(H,31,34).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-2-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]propanamide?
N-[1-[(4-chlorophenyl)methyl]-2-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]propanamide has a molecular weight of 507.98 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-2-[4-[[6-(hydroxymethyl)-3-pyridinyl]oxy]anilino]-6-oxo-4,5-dihydropyrimidin-5-yl]propanamide is sourced from PubChem (CID 134823135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).