3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzaldehyde

C29H29ClN4O5 — CID 59184750

IUPAC3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzaldehyde
SMILESCOc1ccc(CNc2cc(Cn3c(Oc4cc(C)cc(C=O)c4)c(C(C)C)c(=O)[nH]c3=O)cc(Cl)n2)cc1
InChIInChI=1S/C29H29ClN4O5/c1-17(2)26-27(36)33-29(37)34(28(26)39-23-10-18(3)9-21(11-23)16-35)15-20-12-24(30)32-25(13-20)31-14-19-5-7-22(38-4)8-6-19/h5-13,16-17H,14-15H2,1-4H3,(H,31,32)(H,33,36,37)
InChIKeyZUXNRJIPQWNXDJ-UHFFFAOYSA-N
MW549.03 g/mol
LogP5.29
Rot. Bonds10

About 3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzaldehyde

3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzaldehyde (PubChem CID 59184750) has the molecular formula C29H29ClN4O5 and a molecular weight of 549.03 g/mol. Its IUPAC name is 3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzaldehyde.

Molecular Properties

Compound Name3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzaldehyde
PubChem CID59184750
Molecular FormulaC29H29ClN4O5
Molecular Weight549.03 g/mol
Exact Mass548.18
IUPAC Name3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzaldehyde
SMILESCOc1ccc(CNc2cc(Cn3c(Oc4cc(C)cc(C=O)c4)c(C(C)C)c(=O)[nH]c3=O)cc(Cl)n2)cc1
InChIInChI=1S/C29H29ClN4O5/c1-17(2)26-27(36)33-29(37)34(28(26)39-23-10-18(3)9-21(11-23)16-35)15-20-12-24(30)32-25(13-20)31-14-19-5-7-22(38-4)8-6-19/h5-13,16-17H,14-15H2,1-4H3,(H,31,32)(H,33,36,37)
InChIKeyZUXNRJIPQWNXDJ-UHFFFAOYSA-N
XLogP5.29
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.03
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 160682092
CID 160682092
(E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile
CID 59184746
6-(3,5-dimethylphenoxy)-1-[(3-methoxyphenyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
CID 15957712
3-[3-[3-[(2-amino-6-chloro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylphenyl]propanenitrile
CID 149167658
6-(3,5-dimethylphenoxy)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
CID 15957782
N-[4-[[6-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]-2-formylbenzamide
CID 88583195
1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione
CID 15957776
6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-prop-2-enylpyrimidine-2,4-dione
CID 22256580
6-(3,5-dimethylphenoxy)-1-(2-methoxyethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 23284612
6-chloro-N-[(4-methoxyphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-amine
CID 82463263
6-chloro-2-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 118937016
1-[(2-chloro-6-methoxy-4-pyridinyl)methyl]-6-(4-chloro-6-methylpyridine-2-carbonyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 142691105

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzaldehyde?
The IUPAC name of 3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzaldehyde (CID 59184750) is 3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzaldehyde.
What is the SMILES notation for 3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzaldehyde?
The canonical SMILES for 3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzaldehyde is COc1ccc(CNc2cc(Cn3c(Oc4cc(C)cc(C=O)c4)c(C(C)C)c(=O)[nH]c3=O)cc(Cl)n2)cc1.
What is the InChIKey of 3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzaldehyde?
The InChIKey is ZUXNRJIPQWNXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O5/c1-17(2)26-27(36)33-29(37)34(28(26)39-23-10-18(3)9-21(11-23)16-35)15-20-12-24(30)32-25(13-20)31-14-19-5-7-22(38-4)8-6-19/h5-13,16-17H,14-15H2,1-4H3,(H,31,32)(H,33,36,37).
What are the key properties of 3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzaldehyde?
3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzaldehyde has a molecular weight of 549.03 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzaldehyde is sourced from PubChem (CID 59184750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).