N'-[(2-chlorophenyl)methyl]-6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide

C25H21ClN4O4 — CID 1492052

IUPACN'-[(2-chlorophenyl)methyl]-6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide
SMILESCOc1ccc(-n2c(O)c(/C(=N/Cc3ccccc3Cl)Nc3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C25H21ClN4O4/c1-34-19-13-11-18(12-14-19)30-24(32)21(23(31)29-25(30)33)22(28-17-8-3-2-4-9-17)27-15-16-7-5-6-10-20(16)26/h2-14,32H,15H2,1H3,(H,27,28)(H,29,31,33)
InChIKeyQXTBYCXUKCNTCC-UHFFFAOYSA-N
MW476.92 g/mol
LogP3.95
Rot. Bonds6

About N'-[(2-chlorophenyl)methyl]-6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide

N'-[(2-chlorophenyl)methyl]-6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide (PubChem CID 1492052) has the molecular formula C25H21ClN4O4 and a molecular weight of 476.92 g/mol. Its IUPAC name is N'-[(2-chlorophenyl)methyl]-6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide.

Molecular Properties

Compound NameN'-[(2-chlorophenyl)methyl]-6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide
PubChem CID1492052
Molecular FormulaC25H21ClN4O4
Molecular Weight476.92 g/mol
Exact Mass476.13
IUPAC NameN'-[(2-chlorophenyl)methyl]-6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide
SMILESCOc1ccc(-n2c(O)c(/C(=N/Cc3ccccc3Cl)Nc3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C25H21ClN4O4/c1-34-19-13-11-18(12-14-19)30-24(32)21(23(31)29-25(30)33)22(28-17-8-3-2-4-9-17)27-15-16-7-5-6-10-20(16)26/h2-14,32H,15H2,1H3,(H,27,28)(H,29,31,33)
InChIKeyQXTBYCXUKCNTCC-UHFFFAOYSA-N
XLogP3.95
TPSA108.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-N'-[(2-methoxyphenyl)methyl]-1-(2-methylphenyl)-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide
CID 1492042
N'-benzyl-1-(4-bromophenyl)-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide
CID 135574604
1-(3-chlorophenyl)-N'-[(3-fluorophenyl)methyl]-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide
CID 2721841
6-hydroxy-5-[N-[(2-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 1491953
5-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 1491921
5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 3769455
2-[(E)-1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]guanidine
CID 135684639
1-(3-chloro-4-methylphenyl)-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboxamide
CID 66522838
1-[(E)-1-[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylurea
CID 135822059
6-hydroxy-1-(2-methylphenyl)-N'-[(3-methylphenyl)methyl]-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide
CID 2721836
5-[C-ethyl-N-(naphthalen-1-ylamino)carbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 3696701
5-[C-ethyl-N-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 3623610

Frequently Asked Questions

What is the IUPAC name of N'-[(2-chlorophenyl)methyl]-6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide?
The IUPAC name of N'-[(2-chlorophenyl)methyl]-6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide (CID 1492052) is N'-[(2-chlorophenyl)methyl]-6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide.
What is the SMILES notation for N'-[(2-chlorophenyl)methyl]-6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide?
The canonical SMILES for N'-[(2-chlorophenyl)methyl]-6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide is COc1ccc(-n2c(O)c(/C(=N/Cc3ccccc3Cl)Nc3ccccc3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of N'-[(2-chlorophenyl)methyl]-6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide?
The InChIKey is QXTBYCXUKCNTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4/c1-34-19-13-11-18(12-14-19)30-24(32)21(23(31)29-25(30)33)22(28-17-8-3-2-4-9-17)27-15-16-7-5-6-10-20(16)26/h2-14,32H,15H2,1H3,(H,27,28)(H,29,31,33).
What are the key properties of N'-[(2-chlorophenyl)methyl]-6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide?
N'-[(2-chlorophenyl)methyl]-6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide has a molecular weight of 476.92 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-chlorophenyl)methyl]-6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide is sourced from PubChem (CID 1492052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).