1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3-chloro-5-methylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione

C29H28Cl2N4O4 — CID 59184873

IUPAC1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3-chloro-5-methylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCOc1ccc(CNc2cc(Cn3c(C(=O)c4cc(C)cc(Cl)c4)c(C(C)C)c(=O)[nH]c3=O)cc(Cl)n2)cc1
InChIInChI=1S/C29H28Cl2N4O4/c1-16(2)25-26(27(36)20-9-17(3)10-21(30)13-20)35(29(38)34-28(25)37)15-19-11-23(31)33-24(12-19)32-14-18-5-7-22(39-4)8-6-18/h5-13,16H,14-15H2,1-4H3,(H,32,33)(H,34,37,38)
InChIKeyUPAXBTMHJODGQB-UHFFFAOYSA-N
MW567.47 g/mol
LogP5.57
Rot. Bonds9

About 1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3-chloro-5-methylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione

1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3-chloro-5-methylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 59184873) has the molecular formula C29H28Cl2N4O4 and a molecular weight of 567.47 g/mol. Its IUPAC name is 1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3-chloro-5-methylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3-chloro-5-methylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID59184873
Molecular FormulaC29H28Cl2N4O4
Molecular Weight567.47 g/mol
Exact Mass566.15
IUPAC Name1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3-chloro-5-methylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCOc1ccc(CNc2cc(Cn3c(C(=O)c4cc(C)cc(Cl)c4)c(C(C)C)c(=O)[nH]c3=O)cc(Cl)n2)cc1
InChIInChI=1S/C29H28Cl2N4O4/c1-16(2)25-26(27(36)20-9-17(3)10-21(30)13-20)35(29(38)34-28(25)37)15-19-11-23(31)33-24(12-19)32-14-18-5-7-22(39-4)8-6-18/h5-13,16H,14-15H2,1-4H3,(H,32,33)(H,34,37,38)
InChIKeyUPAXBTMHJODGQB-UHFFFAOYSA-N
XLogP5.57
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.47
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3-chloro-5-methylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3-chloro-5-methylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione (CID 59184873) is 1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3-chloro-5-methylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3-chloro-5-methylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3-chloro-5-methylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione is COc1ccc(CNc2cc(Cn3c(C(=O)c4cc(C)cc(Cl)c4)c(C(C)C)c(=O)[nH]c3=O)cc(Cl)n2)cc1.
What is the InChIKey of 1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3-chloro-5-methylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is UPAXBTMHJODGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O4/c1-16(2)25-26(27(36)20-9-17(3)10-21(30)13-20)35(29(38)34-28(25)37)15-19-11-23(31)33-24(12-19)32-14-18-5-7-22(39-4)8-6-18/h5-13,16H,14-15H2,1-4H3,(H,32,33)(H,34,37,38).
What are the key properties of 1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3-chloro-5-methylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione?
1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3-chloro-5-methylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 567.47 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3-chloro-5-methylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 59184873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).