4-chloro-2-[(3,4-dimethoxyphenyl)methyl]pyrimidine;2-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one

C26H27ClN4O5 — CID 160925645

IUPAC4-chloro-2-[(3,4-dimethoxyphenyl)methyl]pyrimidine;2-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2nccc(=O)[nH]2)cc1OC.COc1ccc(Cc2nccc(Cl)n2)cc1OC
InChIInChI=1S/C13H13ClN2O2.C13H14N2O3/c1-17-10-4-3-9(7-11(10)18-2)8-13-15-6-5-12(14)16-13;1-17-10-4-3-9(7-11(10)18-2)8-12-14-6-5-13(16)15-12/h3-7H,8H2,1-2H3;3-7H,8H2,1-2H3,(H,14,15,16)
InChIKeySSPJJQFEBIJERJ-UHFFFAOYSA-N
MW510.98 g/mol
LogP4.12
Rot. Bonds8

About 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]pyrimidine;2-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one

4-chloro-2-[(3,4-dimethoxyphenyl)methyl]pyrimidine;2-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 160925645) has the molecular formula C26H27ClN4O5 and a molecular weight of 510.98 g/mol. Its IUPAC name is 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]pyrimidine;2-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-chloro-2-[(3,4-dimethoxyphenyl)methyl]pyrimidine;2-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID160925645
Molecular FormulaC26H27ClN4O5
Molecular Weight510.98 g/mol
Exact Mass510.17
IUPAC Name4-chloro-2-[(3,4-dimethoxyphenyl)methyl]pyrimidine;2-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2nccc(=O)[nH]2)cc1OC.COc1ccc(Cc2nccc(Cl)n2)cc1OC
InChIInChI=1S/C13H13ClN2O2.C13H14N2O3/c1-17-10-4-3-9(7-11(10)18-2)8-13-15-6-5-12(14)16-13;1-17-10-4-3-9(7-11(10)18-2)8-12-14-6-5-13(16)15-12/h3-7H,8H2,1-2H3;3-7H,8H2,1-2H3,(H,14,15,16)
InChIKeySSPJJQFEBIJERJ-UHFFFAOYSA-N
XLogP4.12
TPSA108.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.98
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-chloro-2-[(3,4-dimethoxyphenyl)methyl]pyrimidine
CID 60864984
4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-6-ethoxypyrimidine
CID 82169576
2-[(2-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 61263830
4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5-iodopyrimidine
CID 66292248
4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethylpyrimidine
CID 60995827
5-chloro-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazole
CID 46318449
1-[3-[2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]phenyl]ethanone
CID 147570316
2-(3,4-dimethoxyphenyl)-1H-pyrimidin-6-one
CID 43654596
5-[(3,4-dimethoxyphenyl)methyl]-2H-tetrazole
CID 684046
[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 79601139
4-chloro-2-[(4-methoxy-3-nitrophenyl)methyl]-6-methylpyrimidine chloride
CID 53351995
6-(1-aminoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135697923

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]pyrimidine;2-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]pyrimidine;2-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one (CID 160925645) is 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]pyrimidine;2-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]pyrimidine;2-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]pyrimidine;2-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one is COc1ccc(Cc2nccc(=O)[nH]2)cc1OC.COc1ccc(Cc2nccc(Cl)n2)cc1OC.
What is the InChIKey of 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]pyrimidine;2-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is SSPJJQFEBIJERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2.C13H14N2O3/c1-17-10-4-3-9(7-11(10)18-2)8-13-15-6-5-12(14)16-13;1-17-10-4-3-9(7-11(10)18-2)8-12-14-6-5-13(16)15-12/h3-7H,8H2,1-2H3;3-7H,8H2,1-2H3,(H,14,15,16).
What are the key properties of 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]pyrimidine;2-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one?
4-chloro-2-[(3,4-dimethoxyphenyl)methyl]pyrimidine;2-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 510.98 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]pyrimidine;2-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 160925645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).